GENERAL INFO

Title: 000264494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H22
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: -1040.69762380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3144 -0.0884 -0.0001 0.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3380 -142.8089 -160.3235 3.1788 0.0016 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1040.69764769 Eh
Zero-point correction 0.397780 Eh
Thermal correction to Energy 0.420486 Eh
Thermal correction to Enthalpy 0.421430 Eh
Thermal correction to Gibbs Free Energy 0.345276 Eh
Sum of electronic and zero-point Energies -1040.299868 Eh
Sum of electronic and thermal Energies -1040.277162 Eh
Sum of electronic and thermal Enthalpies -1040.276218 Eh
Sum of electronic and thermal Free Energies -1040.352371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3190 -0.0690 0.0001 0.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0121 -143.1872 -160.3243 -2.8657 0.0016 -0.0002

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