GENERAL INFO

Title: 000090485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57328
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: -690.440655684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8607 1.7242 2.2131 2.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7314 -84.4564 -91.6464 2.3476 -2.4735 -5.0674

JOB |

Energies

Energy Value Units
SCF Done: -690.440663858 Eh
Zero-point correction 0.231291 Eh
Thermal correction to Energy 0.246967 Eh
Thermal correction to Enthalpy 0.247911 Eh
Thermal correction to Gibbs Free Energy 0.185558 Eh
Sum of electronic and zero-point Energies -690.209373 Eh
Sum of electronic and thermal Energies -690.193697 Eh
Sum of electronic and thermal Enthalpies -690.192752 Eh
Sum of electronic and thermal Free Energies -690.255106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7975 -1.7433 2.2220 2.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4438 -84.3983 -91.9637 1.6259 3.1005 5.0728

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