GENERAL INFO

Title: 000256733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O3
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: -841.494662164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6719 -2.7353 1.8704 3.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1911 -102.7387 -113.1033 14.1401 -6.7509 -4.6924

JOB |

Energies

Energy Value Units
SCF Done: -841.494718390 Eh
Zero-point correction 0.234901 Eh
Thermal correction to Energy 0.250397 Eh
Thermal correction to Enthalpy 0.251341 Eh
Thermal correction to Gibbs Free Energy 0.191599 Eh
Sum of electronic and zero-point Energies -841.259817 Eh
Sum of electronic and thermal Energies -841.244322 Eh
Sum of electronic and thermal Enthalpies -841.243378 Eh
Sum of electronic and thermal Free Energies -841.303119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5344 -3.2859 0.7896 3.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7051 -101.7892 -114.9451 14.7877 -1.7177 -0.2002

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