GENERAL INFO

Title: 000155707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 5
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: -1050.62148847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1671 -1.9532 2.6890 3.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5696 -116.1279 -131.3942 0.8220 0.5473 -1.1032

JOB |

Energies

Energy Value Units
SCF Done: -1050.62147654 Eh
Zero-point correction 0.327379 Eh
Thermal correction to Energy 0.347975 Eh
Thermal correction to Enthalpy 0.348920 Eh
Thermal correction to Gibbs Free Energy 0.276044 Eh
Sum of electronic and zero-point Energies -1050.294098 Eh
Sum of electronic and thermal Energies -1050.273501 Eh
Sum of electronic and thermal Enthalpies -1050.272557 Eh
Sum of electronic and thermal Free Energies -1050.345433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3624 1.9261 -2.6892 3.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3089 -116.4152 -131.3077 -0.6217 0.2024 -1.0622

Report data Creative Commons License
This HTML file Creative Commons License