GENERAL INFO

Title: 000110912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 2
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: -807.968569855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1052 -0.4910 2.9658 3.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7510 -103.7925 -107.6009 0.4607 0.5150 1.0670

JOB |

Energies

Energy Value Units
SCF Done: -807.968592143 Eh
Zero-point correction 0.301557 Eh
Thermal correction to Energy 0.319586 Eh
Thermal correction to Enthalpy 0.320530 Eh
Thermal correction to Gibbs Free Energy 0.252732 Eh
Sum of electronic and zero-point Energies -807.667035 Eh
Sum of electronic and thermal Energies -807.649006 Eh
Sum of electronic and thermal Enthalpies -807.648062 Eh
Sum of electronic and thermal Free Energies -807.715860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4691 0.6578 2.6351 3.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9194 -103.8058 -108.0508 0.5927 -0.4595 -0.7102

Report data Creative Commons License
This HTML file Creative Commons License