GENERAL INFO

Title: 000273589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H22
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: -1154.81122622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9235 -172.5102 -154.6124 0.0072 0.0009 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1154.81122622 Eh
Zero-point correction 0.414272 Eh
Thermal correction to Energy 0.435105 Eh
Thermal correction to Enthalpy 0.436050 Eh
Thermal correction to Gibbs Free Energy 0.363276 Eh
Sum of electronic and zero-point Energies -1154.396954 Eh
Sum of electronic and thermal Energies -1154.376121 Eh
Sum of electronic and thermal Enthalpies -1154.375177 Eh
Sum of electronic and thermal Free Energies -1154.447951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9234 -172.5101 -154.6124 -0.0001 0.0009 0.0008

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