GENERAL INFO

Title: 000094763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -616.280667609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4131 -0.9482 1.4258 1.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0561 -88.1078 -84.1414 -3.2150 12.0095 1.5073

JOB |

Energies

Energy Value Units
SCF Done: -616.280683555 Eh
Zero-point correction 0.237226 Eh
Thermal correction to Energy 0.250389 Eh
Thermal correction to Enthalpy 0.251333 Eh
Thermal correction to Gibbs Free Energy 0.196035 Eh
Sum of electronic and zero-point Energies -616.043458 Eh
Sum of electronic and thermal Energies -616.030294 Eh
Sum of electronic and thermal Enthalpies -616.029350 Eh
Sum of electronic and thermal Free Energies -616.084648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4692 0.9656 1.3963 1.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8547 -87.9618 -85.5948 -3.3726 -11.6576 -1.3823

Report data Creative Commons License
This HTML file Creative Commons License