GENERAL INFO

Title: 000135580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 14 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: -996.897029829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6832 0.6796 0.0002 0.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6812 -128.6394 -153.7377 -1.8562 0.0000 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -996.897042857 Eh
Zero-point correction 0.299396 Eh
Thermal correction to Energy 0.316664 Eh
Thermal correction to Enthalpy 0.317609 Eh
Thermal correction to Gibbs Free Energy 0.255153 Eh
Sum of electronic and zero-point Energies -996.597647 Eh
Sum of electronic and thermal Energies -996.580379 Eh
Sum of electronic and thermal Enthalpies -996.579434 Eh
Sum of electronic and thermal Free Energies -996.641890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5879 0.7637 0.0002 0.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6307 -128.7008 -153.7385 1.0650 -0.0004 0.0010

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