GENERAL INFO

Title: 000142605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -692.632043897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2758 0.2454 1.4640 1.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0039 -82.3857 -99.6262 -2.4175 6.6777 0.2742

JOB |

Energies

Energy Value Units
SCF Done: -692.631983855 Eh
Zero-point correction 0.261011 Eh
Thermal correction to Energy 0.276618 Eh
Thermal correction to Enthalpy 0.277562 Eh
Thermal correction to Gibbs Free Energy 0.218387 Eh
Sum of electronic and zero-point Energies -692.370972 Eh
Sum of electronic and thermal Energies -692.355366 Eh
Sum of electronic and thermal Enthalpies -692.354422 Eh
Sum of electronic and thermal Free Energies -692.413597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1980 -0.4838 1.4169 1.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1154 -82.7972 -100.0159 -1.5619 -6.1608 2.3872

Report data Creative Commons License
This HTML file Creative Commons License