GENERAL INFO

Title: 000094908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1146.20533615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.0008 -1.3453 1.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9641 -131.2205 -150.2188 -4.7189 -0.0005 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1146.20541498 Eh
Zero-point correction 0.296662 Eh
Thermal correction to Energy 0.317133 Eh
Thermal correction to Enthalpy 0.318077 Eh
Thermal correction to Gibbs Free Energy 0.247135 Eh
Sum of electronic and zero-point Energies -1145.908753 Eh
Sum of electronic and thermal Energies -1145.888282 Eh
Sum of electronic and thermal Enthalpies -1145.887338 Eh
Sum of electronic and thermal Free Energies -1145.958280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0002 1.3450 1.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8223 -128.3620 -150.0746 6.5898 0.0000 -0.0031

Report data Creative Commons License
This HTML file Creative Commons License