GENERAL INFO

Title: 000228109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O
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: -617.508143097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9907 -3.7202 -0.1330 4.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1739 -92.8735 -89.5127 -10.7247 -0.6524 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -617.508143937 Eh
Zero-point correction 0.263150 Eh
Thermal correction to Energy 0.275580 Eh
Thermal correction to Enthalpy 0.276524 Eh
Thermal correction to Gibbs Free Energy 0.224522 Eh
Sum of electronic and zero-point Energies -617.244994 Eh
Sum of electronic and thermal Energies -617.232564 Eh
Sum of electronic and thermal Enthalpies -617.231620 Eh
Sum of electronic and thermal Free Energies -617.283622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9358 -3.7506 -0.0831 4.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9749 -93.2866 -89.5058 -10.6857 -0.5608 0.1126

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