GENERAL INFO

Title: 000004249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 F 1 N 1 O 2
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: -1157.47903332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2828 -1.8466 2.2511 3.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8093 -150.7332 -152.5853 -0.8777 -4.8985 -4.8897

JOB |

Energies

Energy Value Units
SCF Done: -1157.47901342 Eh
Zero-point correction 0.428678 Eh
Thermal correction to Energy 0.453772 Eh
Thermal correction to Enthalpy 0.454716 Eh
Thermal correction to Gibbs Free Energy 0.369431 Eh
Sum of electronic and zero-point Energies -1157.050335 Eh
Sum of electronic and thermal Energies -1157.025242 Eh
Sum of electronic and thermal Enthalpies -1157.024298 Eh
Sum of electronic and thermal Free Energies -1157.109582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2818 -2.8103 0.7656 3.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0473 -146.8426 -156.3668 2.2138 -4.3911 -0.5775

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