GENERAL INFO

Title: 000004065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -750.299122095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3408 -2.6423 -0.6476 2.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6459 -105.6048 -105.3242 -3.1423 2.2702 -1.9107

JOB |

Energies

Energy Value Units
SCF Done: -750.299128072 Eh
Zero-point correction 0.322745 Eh
Thermal correction to Energy 0.341398 Eh
Thermal correction to Enthalpy 0.342342 Eh
Thermal correction to Gibbs Free Energy 0.273552 Eh
Sum of electronic and zero-point Energies -749.976383 Eh
Sum of electronic and thermal Energies -749.957730 Eh
Sum of electronic and thermal Enthalpies -749.956786 Eh
Sum of electronic and thermal Free Energies -750.025576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3450 -2.6062 0.7789 2.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8631 -105.6240 -105.5213 4.0418 1.9332 1.9880

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