GENERAL INFO

Title: 000223023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N
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: -598.824617308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4671 -1.0457 -0.5853 1.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4550 -84.0986 -92.6644 0.2734 2.0830 -1.7790

JOB |

Energies

Energy Value Units
SCF Done: -598.824568291 Eh
Zero-point correction 0.296811 Eh
Thermal correction to Energy 0.310072 Eh
Thermal correction to Enthalpy 0.311017 Eh
Thermal correction to Gibbs Free Energy 0.258128 Eh
Sum of electronic and zero-point Energies -598.527758 Eh
Sum of electronic and thermal Energies -598.514496 Eh
Sum of electronic and thermal Enthalpies -598.513552 Eh
Sum of electronic and thermal Free Energies -598.566440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4978 -0.9963 0.5928 1.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8893 -84.0316 -92.6652 -0.3979 1.9564 1.7667

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