GENERAL INFO

Title: 000094183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -993.572373202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7466 -146.4483 -140.7399 19.6217 -0.0004 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -993.572315197 Eh
Zero-point correction 0.248704 Eh
Thermal correction to Energy 0.264052 Eh
Thermal correction to Enthalpy 0.264996 Eh
Thermal correction to Gibbs Free Energy 0.206872 Eh
Sum of electronic and zero-point Energies -993.323611 Eh
Sum of electronic and thermal Energies -993.308263 Eh
Sum of electronic and thermal Enthalpies -993.307319 Eh
Sum of electronic and thermal Free Energies -993.365443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3568 -145.8415 -140.7387 20.2941 0.0004 -0.0007

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