GENERAL INFO

Title: 000264126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O4
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: -802.435476672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3359 -3.3680 -3.4796 6.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6502 -96.7969 -97.9906 11.8542 11.9467 1.4894

JOB |

Energies

Energy Value Units
SCF Done: -802.435420511 Eh
Zero-point correction 0.222861 Eh
Thermal correction to Energy 0.236345 Eh
Thermal correction to Enthalpy 0.237289 Eh
Thermal correction to Gibbs Free Energy 0.181021 Eh
Sum of electronic and zero-point Energies -802.212560 Eh
Sum of electronic and thermal Energies -802.199076 Eh
Sum of electronic and thermal Enthalpies -802.198131 Eh
Sum of electronic and thermal Free Energies -802.254400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2528 -4.9106 0.2176 6.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7734 -96.4051 -98.9671 16.7298 -1.3656 0.9084

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