GENERAL INFO

Title: 000042091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 3
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: -690.480430530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6973 0.4475 -0.2425 0.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2720 -90.4613 -85.2185 9.8061 -2.6488 -0.0500

JOB |

Energies

Energy Value Units
SCF Done: -690.480391812 Eh
Zero-point correction 0.234009 Eh
Thermal correction to Energy 0.248257 Eh
Thermal correction to Enthalpy 0.249201 Eh
Thermal correction to Gibbs Free Energy 0.190598 Eh
Sum of electronic and zero-point Energies -690.246383 Eh
Sum of electronic and thermal Energies -690.232135 Eh
Sum of electronic and thermal Enthalpies -690.231190 Eh
Sum of electronic and thermal Free Energies -690.289794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6777 -0.4505 -0.2878 0.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0777 -89.9098 -85.1297 9.8435 3.4196 -0.0713

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