GENERAL INFO

Title: 000070175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -693.576814353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5721 0.8953 -1.6204 1.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0428 -94.1482 -94.2051 2.7815 2.4855 -0.0303

JOB |

Energies

Energy Value Units
SCF Done: -693.576769982 Eh
Zero-point correction 0.272783 Eh
Thermal correction to Energy 0.286913 Eh
Thermal correction to Enthalpy 0.287858 Eh
Thermal correction to Gibbs Free Energy 0.230232 Eh
Sum of electronic and zero-point Energies -693.303987 Eh
Sum of electronic and thermal Energies -693.289857 Eh
Sum of electronic and thermal Enthalpies -693.288912 Eh
Sum of electronic and thermal Free Energies -693.346538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5943 0.8904 1.6154 1.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7742 -94.5206 -94.2923 -2.7175 2.5547 0.0336

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