GENERAL INFO

Title: 000058233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 F 1 N 3 O 1
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: -1308.27149610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5406 2.9298 2.1528 4.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9618 -172.6595 -174.8864 -6.3907 -5.5360 0.9043

JOB |

Energies

Energy Value Units
SCF Done: -1308.27156778 Eh
Zero-point correction 0.499924 Eh
Thermal correction to Energy 0.527941 Eh
Thermal correction to Enthalpy 0.528885 Eh
Thermal correction to Gibbs Free Energy 0.438917 Eh
Sum of electronic and zero-point Energies -1307.771643 Eh
Sum of electronic and thermal Energies -1307.743627 Eh
Sum of electronic and thermal Enthalpies -1307.742683 Eh
Sum of electronic and thermal Free Energies -1307.832651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5935 -2.6608 2.4232 4.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6644 -173.5699 -174.7806 -5.8467 6.2109 -0.7222

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