GENERAL INFO

Title: 000282575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H24O2
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: -1306.28343018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1102 -2.3921 -1.1057 2.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2834 -154.8228 -187.1773 -5.5808 -1.8289 2.1282

JOB |

Energies

Energy Value Units
SCF Done: -1306.28342671 Eh
Zero-point correction 0.446234 Eh
Thermal correction to Energy 0.472820 Eh
Thermal correction to Enthalpy 0.473764 Eh
Thermal correction to Gibbs Free Energy 0.384516 Eh
Sum of electronic and zero-point Energies -1305.837193 Eh
Sum of electronic and thermal Energies -1305.810606 Eh
Sum of electronic and thermal Enthalpies -1305.809662 Eh
Sum of electronic and thermal Free Energies -1305.898910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3629 -1.4892 -0.6154 2.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8634 -175.7573 -186.7243 2.8728 3.7352 -1.4352

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