GENERAL INFO

Title: 000269859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.424137671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3388 5.1883 2.4904 7.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6573 -99.7031 -89.5585 12.7013 7.1899 -6.4064

JOB |

Energies

Energy Value Units
SCF Done: -690.424128667 Eh
Zero-point correction 0.229402 Eh
Thermal correction to Energy 0.245157 Eh
Thermal correction to Enthalpy 0.246102 Eh
Thermal correction to Gibbs Free Energy 0.185918 Eh
Sum of electronic and zero-point Energies -690.194727 Eh
Sum of electronic and thermal Energies -690.178971 Eh
Sum of electronic and thermal Enthalpies -690.178027 Eh
Sum of electronic and thermal Free Energies -690.238211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0503 4.9879 0.3634 7.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2448 -98.6011 -86.5576 -16.6103 -0.4803 -1.6006

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