GENERAL INFO

Title: 000115049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -693.833601103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9056 5.1015 0.4773 5.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1922 -100.8619 -96.4175 -1.7072 -7.3494 -1.5145

JOB |

Energies

Energy Value Units
SCF Done: -693.833602948 Eh
Zero-point correction 0.284708 Eh
Thermal correction to Energy 0.301243 Eh
Thermal correction to Enthalpy 0.302187 Eh
Thermal correction to Gibbs Free Energy 0.240946 Eh
Sum of electronic and zero-point Energies -693.548895 Eh
Sum of electronic and thermal Energies -693.532360 Eh
Sum of electronic and thermal Enthalpies -693.531416 Eh
Sum of electronic and thermal Free Energies -693.592657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9066 5.0970 -0.5216 5.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4349 -100.6084 -96.3473 1.2991 -7.3218 1.6176

Report data Creative Commons License
This HTML file Creative Commons License