GENERAL INFO

Title: 000220019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128456
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: -878.600942374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 2.2844 -0.5178 2.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9103 -105.0679 -109.4015 0.9359 4.0449 -1.0366

JOB |

Energies

Energy Value Units
SCF Done: -878.600875490 Eh
Zero-point correction 0.233666 Eh
Thermal correction to Energy 0.249903 Eh
Thermal correction to Enthalpy 0.250848 Eh
Thermal correction to Gibbs Free Energy 0.185760 Eh
Sum of electronic and zero-point Energies -878.367210 Eh
Sum of electronic and thermal Energies -878.350972 Eh
Sum of electronic and thermal Enthalpies -878.350028 Eh
Sum of electronic and thermal Free Energies -878.415115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 -2.3422 0.0059 2.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2713 -104.2940 -109.2784 -0.0377 -5.1342 -0.0156

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