GENERAL INFO

Title: 000088457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16
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: -580.392966896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4109 -0.2810 -0.0001 0.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5628 -87.9474 -87.9196 1.9744 0.0027 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -580.392953618 Eh
Zero-point correction 0.260662 Eh
Thermal correction to Energy 0.273533 Eh
Thermal correction to Enthalpy 0.274477 Eh
Thermal correction to Gibbs Free Energy 0.220857 Eh
Sum of electronic and zero-point Energies -580.132291 Eh
Sum of electronic and thermal Energies -580.119421 Eh
Sum of electronic and thermal Enthalpies -580.118477 Eh
Sum of electronic and thermal Free Energies -580.172097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4184 -0.2697 0.0001 0.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7790 -87.8693 -87.9190 -2.2640 0.0023 0.0036

Report data Creative Commons License
This HTML file Creative Commons License