GENERAL INFO

Title: 000201907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -807.837696504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9704 2.0212 -0.6696 2.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8915 -94.4015 -94.8407 8.3993 -1.5042 4.0795

JOB |

Energies

Energy Value Units
SCF Done: -807.837664180 Eh
Zero-point correction 0.246892 Eh
Thermal correction to Energy 0.261050 Eh
Thermal correction to Enthalpy 0.261994 Eh
Thermal correction to Gibbs Free Energy 0.205507 Eh
Sum of electronic and zero-point Energies -807.590772 Eh
Sum of electronic and thermal Energies -807.576615 Eh
Sum of electronic and thermal Enthalpies -807.575670 Eh
Sum of electronic and thermal Free Energies -807.632157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1043 1.8199 0.9713 2.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7803 -92.3665 -96.1343 -5.2060 -3.9266 -3.8715

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