GENERAL INFO

Title: 000118010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 1
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: -464.061888991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7310 0.5417 0.8941 2.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2088 -63.0389 -71.3467 -0.9357 0.1455 -1.6367

JOB |

Energies

Energy Value Units
SCF Done: -464.061848048 Eh
Zero-point correction 0.211820 Eh
Thermal correction to Energy 0.223911 Eh
Thermal correction to Enthalpy 0.224855 Eh
Thermal correction to Gibbs Free Energy 0.173354 Eh
Sum of electronic and zero-point Energies -463.850028 Eh
Sum of electronic and thermal Energies -463.837937 Eh
Sum of electronic and thermal Enthalpies -463.836993 Eh
Sum of electronic and thermal Free Energies -463.888494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7751 0.4367 0.8644 2.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6941 -62.8585 -71.3526 -1.4512 -0.3189 -1.6268

Report data Creative Commons License
This HTML file Creative Commons License