GENERAL INFO

Title: 000093648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 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: -655.288127464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6230 -0.7402 -0.3187 2.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3955 -94.5566 -97.4991 2.1296 -0.8585 -5.2299

JOB |

Energies

Energy Value Units
SCF Done: -655.288138923 Eh
Zero-point correction 0.335130 Eh
Thermal correction to Energy 0.350651 Eh
Thermal correction to Enthalpy 0.351596 Eh
Thermal correction to Gibbs Free Energy 0.291755 Eh
Sum of electronic and zero-point Energies -654.953009 Eh
Sum of electronic and thermal Energies -654.937488 Eh
Sum of electronic and thermal Enthalpies -654.936543 Eh
Sum of electronic and thermal Free Energies -654.996384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6311 -0.2048 -0.7516 2.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2287 -95.9351 -96.0977 1.0569 -2.1029 -5.4484

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