GENERAL INFO

Title: 000007601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -768.742348554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6557 -0.5256 -1.4503 1.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7037 -102.3094 -106.1057 -2.7502 -6.0985 -4.8037

JOB |

Energies

Energy Value Units
SCF Done: -768.742332955 Eh
Zero-point correction 0.275627 Eh
Thermal correction to Energy 0.291858 Eh
Thermal correction to Enthalpy 0.292802 Eh
Thermal correction to Gibbs Free Energy 0.226281 Eh
Sum of electronic and zero-point Energies -768.466706 Eh
Sum of electronic and thermal Energies -768.450475 Eh
Sum of electronic and thermal Enthalpies -768.449531 Eh
Sum of electronic and thermal Free Energies -768.516052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7054 1.1852 0.9529 1.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1893 -102.3972 -105.3750 -5.1713 -4.8525 -4.6452

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