GENERAL INFO

Title: 000007657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4218
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: -616.258510917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0002 -1.3191 1.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2280 -77.5234 -86.3849 0.0020 -0.0013 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -616.258510918 Eh
Zero-point correction 0.237199 Eh
Thermal correction to Energy 0.248591 Eh
Thermal correction to Enthalpy 0.249535 Eh
Thermal correction to Gibbs Free Energy 0.198205 Eh
Sum of electronic and zero-point Energies -616.021312 Eh
Sum of electronic and thermal Energies -616.009920 Eh
Sum of electronic and thermal Enthalpies -616.008976 Eh
Sum of electronic and thermal Free Energies -616.060306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0005 1.3191 1.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2279 -77.5234 -86.4698 -0.0020 0.0004 0.0024

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