GENERAL INFO

Title: 000255195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O
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: -464.064610202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8603 0.6112 -1.0025 1.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1213 -66.2493 -65.7012 3.5434 -3.7612 -0.5883

JOB |

Energies

Energy Value Units
SCF Done: -464.064644081 Eh
Zero-point correction 0.211776 Eh
Thermal correction to Energy 0.222736 Eh
Thermal correction to Enthalpy 0.223680 Eh
Thermal correction to Gibbs Free Energy 0.175432 Eh
Sum of electronic and zero-point Energies -463.852868 Eh
Sum of electronic and thermal Energies -463.841908 Eh
Sum of electronic and thermal Enthalpies -463.840964 Eh
Sum of electronic and thermal Free Energies -463.889212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7556 1.1729 -0.4143 1.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3526 -65.9487 -66.7783 4.9291 -0.2169 0.5016

Report data Creative Commons License
This HTML file Creative Commons License