GENERAL INFO

Title: 000135585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68826
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: -768.432358479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6881 -1.7112 0.5854 3.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4636 -91.5856 -114.2052 4.1698 -3.5568 -0.3184

JOB |

Energies

Energy Value Units
SCF Done: -768.432372680 Eh
Zero-point correction 0.263113 Eh
Thermal correction to Energy 0.276995 Eh
Thermal correction to Enthalpy 0.277940 Eh
Thermal correction to Gibbs Free Energy 0.222919 Eh
Sum of electronic and zero-point Energies -768.169260 Eh
Sum of electronic and thermal Energies -768.155377 Eh
Sum of electronic and thermal Enthalpies -768.154433 Eh
Sum of electronic and thermal Free Energies -768.209453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1607 -2.3413 0.5877 3.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5736 -95.2414 -114.2242 9.1494 -3.4180 0.6919

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