GENERAL INFO

Title: 000160924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 2
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: -919.777668060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4361 -6.1467 -1.0416 7.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4777 -127.4237 -132.8186 -15.6918 -3.9772 -0.6081

JOB |

Energies

Energy Value Units
SCF Done: -919.777670491 Eh
Zero-point correction 0.277105 Eh
Thermal correction to Energy 0.294381 Eh
Thermal correction to Enthalpy 0.295325 Eh
Thermal correction to Gibbs Free Energy 0.232555 Eh
Sum of electronic and zero-point Energies -919.500565 Eh
Sum of electronic and thermal Energies -919.483289 Eh
Sum of electronic and thermal Enthalpies -919.482345 Eh
Sum of electronic and thermal Free Energies -919.545115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3980 -6.2130 -0.7242 7.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5179 -127.9555 -132.5071 -15.8171 -4.0319 -0.2031

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