GENERAL INFO

Title: 000062300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 F 1 N 2 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: -1137.62593269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3254 -1.2634 0.0879 1.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2590 -176.9138 -143.4336 5.5370 1.2512 -5.5374

JOB |

Energies

Energy Value Units
SCF Done: -1137.62592099 Eh
Zero-point correction 0.442358 Eh
Thermal correction to Energy 0.467386 Eh
Thermal correction to Enthalpy 0.468331 Eh
Thermal correction to Gibbs Free Energy 0.382584 Eh
Sum of electronic and zero-point Energies -1137.183563 Eh
Sum of electronic and thermal Energies -1137.158535 Eh
Sum of electronic and thermal Enthalpies -1137.157590 Eh
Sum of electronic and thermal Free Energies -1137.243337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3060 1.2673 0.1005 1.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0156 -177.1610 -143.3262 4.9787 -1.1688 5.1995

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