GENERAL INFO

Title: 000298730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4
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: -879.758965245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2473 -1.1506 1.4740 1.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3883 -106.0998 -106.1716 -4.5662 11.1017 -3.7880

JOB |

Energies

Energy Value Units
SCF Done: -879.758937984 Eh
Zero-point correction 0.254922 Eh
Thermal correction to Energy 0.272073 Eh
Thermal correction to Enthalpy 0.273017 Eh
Thermal correction to Gibbs Free Energy 0.206658 Eh
Sum of electronic and zero-point Energies -879.504016 Eh
Sum of electronic and thermal Energies -879.486865 Eh
Sum of electronic and thermal Enthalpies -879.485921 Eh
Sum of electronic and thermal Free Energies -879.552280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2810 1.7660 -0.5992 1.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9056 -101.4815 -109.4273 9.8351 -7.2725 -1.7665

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