GENERAL INFO

Title: 000265972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27NO3
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: -1247.58878316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1828 2.5516 -0.5929 3.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2864 -169.7903 -163.6307 -35.2815 6.7781 2.0863

JOB |

Energies

Energy Value Units
SCF Done: -1247.58868746 Eh
Zero-point correction 0.461709 Eh
Thermal correction to Energy 0.485832 Eh
Thermal correction to Enthalpy 0.486776 Eh
Thermal correction to Gibbs Free Energy 0.406997 Eh
Sum of electronic and zero-point Energies -1247.126978 Eh
Sum of electronic and thermal Energies -1247.102856 Eh
Sum of electronic and thermal Enthalpies -1247.101912 Eh
Sum of electronic and thermal Free Energies -1247.181690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2036 -2.6019 -0.0234 3.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.0105 -169.7584 -163.2923 -35.5624 4.6303 1.1313

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