GENERAL INFO

Title: 000075512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49019
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: -768.507399563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2047 0.0618 0.0000 2.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2503 -108.5637 -102.0547 -3.7972 0.0000 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -768.507400256 Eh
Zero-point correction 0.260556 Eh
Thermal correction to Energy 0.274165 Eh
Thermal correction to Enthalpy 0.275109 Eh
Thermal correction to Gibbs Free Energy 0.219683 Eh
Sum of electronic and zero-point Energies -768.246844 Eh
Sum of electronic and thermal Energies -768.233236 Eh
Sum of electronic and thermal Enthalpies -768.232291 Eh
Sum of electronic and thermal Free Energies -768.287717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2047 -0.0590 0.0000 2.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2763 -108.5758 -102.0547 -3.7305 0.0001 0.0064

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