GENERAL INFO

Title: 000231508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O
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: -540.191535857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3604 -3.6505 -0.4715 3.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9565 -83.0484 -78.8638 5.3275 2.0585 -0.1133

JOB |

Energies

Energy Value Units
SCF Done: -540.191516424 Eh
Zero-point correction 0.226770 Eh
Thermal correction to Energy 0.238582 Eh
Thermal correction to Enthalpy 0.239526 Eh
Thermal correction to Gibbs Free Energy 0.187962 Eh
Sum of electronic and zero-point Energies -539.964747 Eh
Sum of electronic and thermal Energies -539.952934 Eh
Sum of electronic and thermal Enthalpies -539.951990 Eh
Sum of electronic and thermal Free Energies -540.003555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2463 -3.6665 0.4176 3.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6789 -83.2801 -78.8304 -4.8881 2.1085 0.0921

Report data Creative Commons License
This HTML file Creative Commons License