GENERAL INFO

Title: 000244694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O
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: -692.416248664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1042 -2.8307 1.1917 3.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2235 -97.4207 -104.1800 -7.0101 1.5616 2.9987

JOB |

Energies

Energy Value Units
SCF Done: -692.416269169 Eh
Zero-point correction 0.249747 Eh
Thermal correction to Energy 0.263619 Eh
Thermal correction to Enthalpy 0.264563 Eh
Thermal correction to Gibbs Free Energy 0.209333 Eh
Sum of electronic and zero-point Energies -692.166523 Eh
Sum of electronic and thermal Energies -692.152650 Eh
Sum of electronic and thermal Enthalpies -692.151706 Eh
Sum of electronic and thermal Free Energies -692.206937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9303 -2.8882 1.2022 3.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4881 -97.7274 -104.2614 -6.3097 1.4055 3.0592

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