GENERAL INFO

Title: 000289979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O3
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: -764.168839774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0712 -1.6724 1.5911 2.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6373 -95.4274 -102.0282 4.7014 5.2410 -1.7904

JOB |

Energies

Energy Value Units
SCF Done: -764.168847967 Eh
Zero-point correction 0.201077 Eh
Thermal correction to Energy 0.214537 Eh
Thermal correction to Enthalpy 0.215481 Eh
Thermal correction to Gibbs Free Energy 0.159276 Eh
Sum of electronic and zero-point Energies -763.967771 Eh
Sum of electronic and thermal Energies -763.954311 Eh
Sum of electronic and thermal Enthalpies -763.953367 Eh
Sum of electronic and thermal Free Energies -764.009572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1509 0.2194 2.2941 2.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8433 -100.9049 -97.8311 4.5334 -1.3479 3.1339

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