GENERAL INFO

Title: 000190140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 24 O 4
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: -1532.75456505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6321 0.1168 -3.8693 3.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5088 -181.6480 -205.2618 -3.7355 8.3830 -0.6542

JOB |

Energies

Energy Value Units
SCF Done: -1532.75453520 Eh
Zero-point correction 0.468451 Eh
Thermal correction to Energy 0.497242 Eh
Thermal correction to Enthalpy 0.498186 Eh
Thermal correction to Gibbs Free Energy 0.404630 Eh
Sum of electronic and zero-point Energies -1532.286084 Eh
Sum of electronic and thermal Energies -1532.257294 Eh
Sum of electronic and thermal Enthalpies -1532.256350 Eh
Sum of electronic and thermal Free Energies -1532.349905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5961 0.0931 3.8751 3.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0140 -180.8009 -205.3704 2.3028 7.7026 1.3748

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