GENERAL INFO

Title: 000070035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49429
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: -616.273286202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6387 0.8212 0.0731 1.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9511 -84.8299 -86.1827 -0.8811 -0.2680 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -616.273286641 Eh
Zero-point correction 0.236582 Eh
Thermal correction to Energy 0.248384 Eh
Thermal correction to Enthalpy 0.249328 Eh
Thermal correction to Gibbs Free Energy 0.197468 Eh
Sum of electronic and zero-point Energies -616.036705 Eh
Sum of electronic and thermal Energies -616.024903 Eh
Sum of electronic and thermal Enthalpies -616.023959 Eh
Sum of electronic and thermal Free Energies -616.075818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6358 -0.8247 0.0559 1.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8679 -84.8371 -86.1817 -0.8061 0.2413 0.0300

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