GENERAL INFO

Title: 000232211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.649866675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0068 -1.8467 -0.3691 2.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9027 -91.6650 -95.1560 -2.7157 1.2001 -0.0553

JOB |

Energies

Energy Value Units
SCF Done: -729.649834423 Eh
Zero-point correction 0.259797 Eh
Thermal correction to Energy 0.276078 Eh
Thermal correction to Enthalpy 0.277022 Eh
Thermal correction to Gibbs Free Energy 0.214416 Eh
Sum of electronic and zero-point Energies -729.390037 Eh
Sum of electronic and thermal Energies -729.373756 Eh
Sum of electronic and thermal Enthalpies -729.372812 Eh
Sum of electronic and thermal Free Energies -729.435418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6234 -1.3291 0.3996 2.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2970 -92.5675 -94.9117 0.0446 1.1052 -0.7801

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