GENERAL INFO

Title: 000154037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -729.288679607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9783 2.9772 0.0106 3.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5022 -100.6291 -108.4504 0.4014 -0.5181 0.3821

JOB |

Energies

Energy Value Units
SCF Done: -729.288692880 Eh
Zero-point correction 0.235328 Eh
Thermal correction to Energy 0.248406 Eh
Thermal correction to Enthalpy 0.249350 Eh
Thermal correction to Gibbs Free Energy 0.194485 Eh
Sum of electronic and zero-point Energies -729.053365 Eh
Sum of electronic and thermal Energies -729.040287 Eh
Sum of electronic and thermal Enthalpies -729.039342 Eh
Sum of electronic and thermal Free Energies -729.094208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8356 3.0657 0.0903 3.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7445 -100.1900 -108.4857 -1.2932 -0.0657 -0.1725

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