GENERAL INFO

Title: 000002353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1126.89295553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1053 2.5712 0.5219 3.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6643 -111.0994 -141.1571 7.6410 3.2017 0.4583

JOB |

Energies

Energy Value Units
SCF Done: -1126.89294205 Eh
Zero-point correction 0.337540 Eh
Thermal correction to Energy 0.358775 Eh
Thermal correction to Enthalpy 0.359720 Eh
Thermal correction to Gibbs Free Energy 0.287499 Eh
Sum of electronic and zero-point Energies -1126.555402 Eh
Sum of electronic and thermal Energies -1126.534167 Eh
Sum of electronic and thermal Enthalpies -1126.533222 Eh
Sum of electronic and thermal Free Energies -1126.605444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9671 2.4650 0.4574 3.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5382 -111.5252 -141.0993 6.1280 3.5691 -0.6626

Report data Creative Commons License
This HTML file Creative Commons License