GENERAL INFO

Title: 000132159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1203.15271371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0847 -3.3009 -0.3697 3.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9550 -152.1301 -162.5949 14.0471 18.3601 -18.4757

JOB |

Energies

Energy Value Units
SCF Done: -1203.15271877 Eh
Zero-point correction 0.359985 Eh
Thermal correction to Energy 0.384753 Eh
Thermal correction to Enthalpy 0.385697 Eh
Thermal correction to Gibbs Free Energy 0.303106 Eh
Sum of electronic and zero-point Energies -1202.792734 Eh
Sum of electronic and thermal Energies -1202.767966 Eh
Sum of electronic and thermal Enthalpies -1202.767021 Eh
Sum of electronic and thermal Free Energies -1202.849613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1640 -3.3014 -0.3358 3.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7603 -156.0530 -148.9047 -24.3974 21.2444 12.6444

Report data Creative Commons License
This HTML file Creative Commons License