GENERAL INFO

Title: 000059659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37604
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: -1203.06750161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1141 2.4572 -2.0388 3.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9910 -158.5299 -144.5372 -10.1542 1.2580 9.7824

JOB |

Energies

Energy Value Units
SCF Done: -1203.06755055 Eh
Zero-point correction 0.362214 Eh
Thermal correction to Energy 0.387054 Eh
Thermal correction to Enthalpy 0.387998 Eh
Thermal correction to Gibbs Free Energy 0.306928 Eh
Sum of electronic and zero-point Energies -1202.705337 Eh
Sum of electronic and thermal Energies -1202.680497 Eh
Sum of electronic and thermal Enthalpies -1202.679553 Eh
Sum of electronic and thermal Free Energies -1202.760622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0389 2.4270 2.1480 3.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8769 -158.1379 -144.5231 9.7006 0.1142 -10.0850

Report data Creative Commons License
This HTML file Creative Commons License