GENERAL INFO

Title: 000181722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -768.536099281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9989 -1.4775 0.0008 3.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1018 -96.0189 -114.4220 8.3179 0.0007 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -768.536116271 Eh
Zero-point correction 0.262417 Eh
Thermal correction to Energy 0.276060 Eh
Thermal correction to Enthalpy 0.277004 Eh
Thermal correction to Gibbs Free Energy 0.222501 Eh
Sum of electronic and zero-point Energies -768.273700 Eh
Sum of electronic and thermal Energies -768.260056 Eh
Sum of electronic and thermal Enthalpies -768.259112 Eh
Sum of electronic and thermal Free Energies -768.313616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0259 1.4214 -0.0008 3.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1527 -95.8216 -114.4224 -7.8598 -0.0003 -0.0006

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