GENERAL INFO

Title: 000049963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32064
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: -768.435539834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1937 3.1853 -0.5691 3.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0474 -105.4971 -114.1370 -12.9897 2.6485 2.8801

JOB |

Energies

Energy Value Units
SCF Done: -768.435549637 Eh
Zero-point correction 0.262724 Eh
Thermal correction to Energy 0.276730 Eh
Thermal correction to Enthalpy 0.277674 Eh
Thermal correction to Gibbs Free Energy 0.221972 Eh
Sum of electronic and zero-point Energies -768.172825 Eh
Sum of electronic and thermal Energies -768.158820 Eh
Sum of electronic and thermal Enthalpies -768.157876 Eh
Sum of electronic and thermal Free Energies -768.213577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1943 3.1788 -0.6041 3.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0146 -105.3843 -114.1913 -12.6563 2.7221 2.7579

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