GENERAL INFO

Title: 000178939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 4
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: -840.495158932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7983 -1.9335 -2.1897 3.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7852 -89.8734 -107.6309 4.0818 6.5141 0.7989

JOB |

Energies

Energy Value Units
SCF Done: -840.495113670 Eh
Zero-point correction 0.226973 Eh
Thermal correction to Energy 0.242900 Eh
Thermal correction to Enthalpy 0.243844 Eh
Thermal correction to Gibbs Free Energy 0.183489 Eh
Sum of electronic and zero-point Energies -840.268140 Eh
Sum of electronic and thermal Energies -840.252213 Eh
Sum of electronic and thermal Enthalpies -840.251269 Eh
Sum of electronic and thermal Free Energies -840.311624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8169 2.0109 2.1121 3.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5558 -89.3885 -108.6733 -4.0396 -5.5119 -0.3086

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