GENERAL INFO

Title: 000097354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -769.914800216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0056 0.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4012 -97.6902 -113.1157 -0.4753 -0.0336 0.1263

JOB |

Energies

Energy Value Units
SCF Done: -769.914774313 Eh
Zero-point correction 0.295988 Eh
Thermal correction to Energy 0.313838 Eh
Thermal correction to Enthalpy 0.314782 Eh
Thermal correction to Gibbs Free Energy 0.246888 Eh
Sum of electronic and zero-point Energies -769.618786 Eh
Sum of electronic and thermal Energies -769.600936 Eh
Sum of electronic and thermal Enthalpies -769.599992 Eh
Sum of electronic and thermal Free Energies -769.667886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0056 0.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3835 -97.7082 -113.1182 -0.2716 -0.0311 0.0029

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