GENERAL INFO

Title: 000055571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 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: -804.205661855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5227 -3.6197 -0.0004 3.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5111 -109.9253 -120.3907 -1.3060 0.0008 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -804.205658563 Eh
Zero-point correction 0.225256 Eh
Thermal correction to Energy 0.238365 Eh
Thermal correction to Enthalpy 0.239309 Eh
Thermal correction to Gibbs Free Energy 0.186041 Eh
Sum of electronic and zero-point Energies -803.980403 Eh
Sum of electronic and thermal Energies -803.967293 Eh
Sum of electronic and thermal Enthalpies -803.966349 Eh
Sum of electronic and thermal Free Energies -804.019618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5102 3.6215 0.0004 3.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4873 -109.7643 -120.3907 1.1626 -0.0007 0.0003

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