GENERAL INFO

Title: 000276106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N2O
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: -1151.40968835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9219 -3.0007 -3.1194 4.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6635 -152.1770 -159.4033 -2.4105 -0.1530 7.4644

JOB |

Energies

Energy Value Units
SCF Done: -1151.40965719 Eh
Zero-point correction 0.446295 Eh
Thermal correction to Energy 0.470455 Eh
Thermal correction to Enthalpy 0.471399 Eh
Thermal correction to Gibbs Free Energy 0.391090 Eh
Sum of electronic and zero-point Energies -1150.963362 Eh
Sum of electronic and thermal Energies -1150.939202 Eh
Sum of electronic and thermal Enthalpies -1150.938258 Eh
Sum of electronic and thermal Free Energies -1151.018567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8137 3.3250 2.8047 4.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8228 -151.1626 -160.6810 2.0182 -0.2824 6.4613

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