GENERAL INFO

Title: 000262011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H27NO
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: -1173.44164975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3872 -1.8600 0.9478 2.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4059 -154.4462 -167.2739 4.2299 -5.8023 2.7263

JOB |

Energies

Energy Value Units
SCF Done: -1173.44164105 Eh
Zero-point correction 0.461908 Eh
Thermal correction to Energy 0.487815 Eh
Thermal correction to Enthalpy 0.488759 Eh
Thermal correction to Gibbs Free Energy 0.404873 Eh
Sum of electronic and zero-point Energies -1172.979733 Eh
Sum of electronic and thermal Energies -1172.953826 Eh
Sum of electronic and thermal Enthalpies -1172.952882 Eh
Sum of electronic and thermal Free Energies -1173.036768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3620 -1.9047 0.8946 2.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1672 -154.5606 -167.6135 3.7799 -5.8477 2.7909

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