GENERAL INFO

Title: 000264880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24O2
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: -1192.10461566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0450 -4.2881 -5.4640 6.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9691 -170.2431 -168.8501 -0.1151 -0.3209 -6.1164

JOB |

Energies

Energy Value Units
SCF Done: -1192.10457115 Eh
Zero-point correction 0.422408 Eh
Thermal correction to Energy 0.448773 Eh
Thermal correction to Enthalpy 0.449717 Eh
Thermal correction to Gibbs Free Energy 0.361128 Eh
Sum of electronic and zero-point Energies -1191.682164 Eh
Sum of electronic and thermal Energies -1191.655798 Eh
Sum of electronic and thermal Enthalpies -1191.654854 Eh
Sum of electronic and thermal Free Energies -1191.743443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.7316 5.0851 6.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9657 -171.1955 -167.6564 0.0037 -0.0193 -5.7940

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