GENERAL INFO

Title: 000278271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25NO2
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: -1171.27035812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1995 0.1561 0.6046 0.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2079 -158.9105 -160.9027 -1.2269 2.4242 1.8684

JOB |

Energies

Energy Value Units
SCF Done: -1171.27030297 Eh
Zero-point correction 0.434293 Eh
Thermal correction to Energy 0.458657 Eh
Thermal correction to Enthalpy 0.459602 Eh
Thermal correction to Gibbs Free Energy 0.379281 Eh
Sum of electronic and zero-point Energies -1170.836010 Eh
Sum of electronic and thermal Energies -1170.811645 Eh
Sum of electronic and thermal Enthalpies -1170.810701 Eh
Sum of electronic and thermal Free Energies -1170.891022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1967 -0.0872 -0.6199 0.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0037 -159.4071 -160.6487 0.3410 -1.9193 2.1678

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