GENERAL INFO

Title: 000231523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O
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: -768.551261959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1556 -3.3647 0.1224 3.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8583 -102.1447 -114.8925 15.5103 -0.7216 -0.7814

JOB |

Energies

Energy Value Units
SCF Done: -768.551284099 Eh
Zero-point correction 0.263999 Eh
Thermal correction to Energy 0.278042 Eh
Thermal correction to Enthalpy 0.278987 Eh
Thermal correction to Gibbs Free Energy 0.223091 Eh
Sum of electronic and zero-point Energies -768.287285 Eh
Sum of electronic and thermal Energies -768.273242 Eh
Sum of electronic and thermal Enthalpies -768.272298 Eh
Sum of electronic and thermal Free Energies -768.328193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1126 -3.3923 -0.1116 3.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0423 -102.7548 -114.8917 -15.2566 -0.7049 0.7951

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