GENERAL INFO

Title: 000086427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -675.132459907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2335 -1.7272 1.8603 2.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8250 -101.2724 -96.1910 3.9798 0.7677 2.1112

JOB |

Energies

Energy Value Units
SCF Done: -675.132397801 Eh
Zero-point correction 0.318644 Eh
Thermal correction to Energy 0.335972 Eh
Thermal correction to Enthalpy 0.336916 Eh
Thermal correction to Gibbs Free Energy 0.270742 Eh
Sum of electronic and zero-point Energies -674.813754 Eh
Sum of electronic and thermal Energies -674.796426 Eh
Sum of electronic and thermal Enthalpies -674.795482 Eh
Sum of electronic and thermal Free Energies -674.861655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 2.4406 -0.7371 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1398 -101.2255 -95.7994 -4.7279 -2.0181 -1.3776

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