GENERAL INFO

Title: 000242035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O2
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: -692.640982548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5306 5.1202 -1.5230 5.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4818 -107.5666 -92.7144 1.5898 1.8086 7.9010

JOB |

Energies

Energy Value Units
SCF Done: -692.640983888 Eh
Zero-point correction 0.267121 Eh
Thermal correction to Energy 0.280390 Eh
Thermal correction to Enthalpy 0.281334 Eh
Thermal correction to Gibbs Free Energy 0.226492 Eh
Sum of electronic and zero-point Energies -692.373863 Eh
Sum of electronic and thermal Energies -692.360594 Eh
Sum of electronic and thermal Enthalpies -692.359650 Eh
Sum of electronic and thermal Free Energies -692.414492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5168 -5.1378 1.4766 5.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8180 -107.9421 -92.5267 -0.9935 -1.9077 7.6784

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