GENERAL INFO

Title: 000253955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O4
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: -878.567327885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3624 -0.8322 0.1660 2.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2795 -110.6045 -113.0400 9.3283 0.1301 0.0718

JOB |

Energies

Energy Value Units
SCF Done: -878.567333057 Eh
Zero-point correction 0.233199 Eh
Thermal correction to Energy 0.248546 Eh
Thermal correction to Enthalpy 0.249490 Eh
Thermal correction to Gibbs Free Energy 0.191036 Eh
Sum of electronic and zero-point Energies -878.334134 Eh
Sum of electronic and thermal Energies -878.318787 Eh
Sum of electronic and thermal Enthalpies -878.317843 Eh
Sum of electronic and thermal Free Energies -878.376297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4023 -0.7290 0.0093 2.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8990 -109.8335 -113.0296 11.3811 0.0054 0.0221

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