GENERAL INFO

Title: 000065945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3
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: -785.461777532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0049 2.0203 0.7805 2.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3750 -108.0984 -107.2279 -2.6173 4.1154 -0.6751

JOB |

Energies

Energy Value Units
SCF Done: -785.461648661 Eh
Zero-point correction 0.339588 Eh
Thermal correction to Energy 0.357196 Eh
Thermal correction to Enthalpy 0.358141 Eh
Thermal correction to Gibbs Free Energy 0.293641 Eh
Sum of electronic and zero-point Energies -785.122061 Eh
Sum of electronic and thermal Energies -785.104452 Eh
Sum of electronic and thermal Enthalpies -785.103508 Eh
Sum of electronic and thermal Free Energies -785.168008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2725 1.9265 -0.6085 2.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4375 -109.0806 -107.0125 3.8590 4.0777 0.1921

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