GENERAL INFO

Title: 000057457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -867.620698847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9027 1.2597 1.8827 2.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4118 -117.6536 -109.5234 5.1970 1.9961 -2.8318

JOB |

Energies

Energy Value Units
SCF Done: -867.620687061 Eh
Zero-point correction 0.334895 Eh
Thermal correction to Energy 0.353368 Eh
Thermal correction to Enthalpy 0.354312 Eh
Thermal correction to Gibbs Free Energy 0.285455 Eh
Sum of electronic and zero-point Energies -867.285792 Eh
Sum of electronic and thermal Energies -867.267319 Eh
Sum of electronic and thermal Enthalpies -867.266375 Eh
Sum of electronic and thermal Free Energies -867.335232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8529 -1.3098 -1.8981 2.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3431 -117.6416 -109.4033 -4.8448 -1.4914 -2.7432

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