GENERAL INFO

Title: 000037375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1000.44489438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5226 0.1317 0.0404 3.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2603 -121.7509 -129.4597 4.8436 -2.0006 9.3241

JOB |

Energies

Energy Value Units
SCF Done: -1000.44484703 Eh
Zero-point correction 0.316434 Eh
Thermal correction to Energy 0.336717 Eh
Thermal correction to Enthalpy 0.337661 Eh
Thermal correction to Gibbs Free Energy 0.265882 Eh
Sum of electronic and zero-point Energies -1000.128413 Eh
Sum of electronic and thermal Energies -1000.108130 Eh
Sum of electronic and thermal Enthalpies -1000.107186 Eh
Sum of electronic and thermal Free Energies -1000.178965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4901 -0.4331 0.2396 3.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3943 -122.0399 -128.7139 3.5129 2.6733 -9.7071

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