GENERAL INFO

Title: 000256597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.051764942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1363 -2.3060 -0.0318 4.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0621 -70.1615 -80.6458 -14.9089 -0.6514 0.8377

JOB |

Energies

Energy Value Units
SCF Done: -576.051772861 Eh
Zero-point correction 0.199295 Eh
Thermal correction to Energy 0.212258 Eh
Thermal correction to Enthalpy 0.213203 Eh
Thermal correction to Gibbs Free Energy 0.158592 Eh
Sum of electronic and zero-point Energies -575.852477 Eh
Sum of electronic and thermal Energies -575.839514 Eh
Sum of electronic and thermal Enthalpies -575.838570 Eh
Sum of electronic and thermal Free Energies -575.893180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1147 -2.3448 0.0018 4.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7200 -70.2964 -80.6949 14.4884 -0.0176 0.0027

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