GENERAL INFO

Title: 000127580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 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: -803.228382557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7611 -5.0270 -0.0378 5.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4152 -110.8696 -114.6576 6.3636 0.3885 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -803.228398339 Eh
Zero-point correction 0.215801 Eh
Thermal correction to Energy 0.229769 Eh
Thermal correction to Enthalpy 0.230714 Eh
Thermal correction to Gibbs Free Energy 0.175100 Eh
Sum of electronic and zero-point Energies -803.012597 Eh
Sum of electronic and thermal Energies -802.998629 Eh
Sum of electronic and thermal Enthalpies -802.997685 Eh
Sum of electronic and thermal Free Energies -803.053298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6080 -5.1084 0.0005 5.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2337 -110.9838 -114.6595 -5.6406 0.0046 0.0009

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