GENERAL INFO

Title: 000009468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -888.700395722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3781 1.0469 -1.7338 3.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8304 -114.0110 -116.1914 -2.6053 4.7470 0.3408

JOB |

Energies

Energy Value Units
SCF Done: -888.700379662 Eh
Zero-point correction 0.342588 Eh
Thermal correction to Energy 0.363546 Eh
Thermal correction to Enthalpy 0.364490 Eh
Thermal correction to Gibbs Free Energy 0.289062 Eh
Sum of electronic and zero-point Energies -888.357792 Eh
Sum of electronic and thermal Energies -888.336834 Eh
Sum of electronic and thermal Enthalpies -888.335889 Eh
Sum of electronic and thermal Free Energies -888.411318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4084 0.9773 -1.7328 3.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7080 -114.1056 -116.3563 -2.1590 4.4299 0.4150

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