GENERAL INFO

Title: 000162667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 3
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: -918.774740132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7036 0.3487 0.0028 1.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2708 -117.7467 -109.7366 5.0810 0.0083 0.0180

JOB |

Energies

Energy Value Units
SCF Done: -918.774775398 Eh
Zero-point correction 0.267216 Eh
Thermal correction to Energy 0.283876 Eh
Thermal correction to Enthalpy 0.284821 Eh
Thermal correction to Gibbs Free Energy 0.220972 Eh
Sum of electronic and zero-point Energies -918.507560 Eh
Sum of electronic and thermal Energies -918.490899 Eh
Sum of electronic and thermal Enthalpies -918.489955 Eh
Sum of electronic and thermal Free Energies -918.553804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6400 -0.5789 0.0024 1.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6766 -118.9624 -109.7380 3.4473 -0.0083 -0.0207

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