GENERAL INFO

Title: 000097955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 3
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: -841.491192344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4807 2.6978 -1.8380 3.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0986 -110.4119 -114.2076 16.7499 -10.8909 -2.2121

JOB |

Energies

Energy Value Units
SCF Done: -841.491197602 Eh
Zero-point correction 0.235033 Eh
Thermal correction to Energy 0.250580 Eh
Thermal correction to Enthalpy 0.251524 Eh
Thermal correction to Gibbs Free Energy 0.191331 Eh
Sum of electronic and zero-point Energies -841.256165 Eh
Sum of electronic and thermal Energies -841.240618 Eh
Sum of electronic and thermal Enthalpies -841.239674 Eh
Sum of electronic and thermal Free Energies -841.299867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5536 -3.2528 0.0016 3.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1345 -108.1551 -115.0709 21.0056 -0.0201 0.0095

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