GENERAL INFO

Title: 000168131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -767.487653855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5578 -0.7300 -0.0372 2.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4480 -77.4742 -112.8353 4.3548 -0.6940 0.1063

JOB |

Energies

Energy Value Units
SCF Done: -767.487667987 Eh
Zero-point correction 0.317325 Eh
Thermal correction to Energy 0.335567 Eh
Thermal correction to Enthalpy 0.336511 Eh
Thermal correction to Gibbs Free Energy 0.269944 Eh
Sum of electronic and zero-point Energies -767.170343 Eh
Sum of electronic and thermal Energies -767.152101 Eh
Sum of electronic and thermal Enthalpies -767.151157 Eh
Sum of electronic and thermal Free Energies -767.217724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5537 -0.7793 0.0567 2.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3507 -77.5535 -112.8416 -4.0147 -0.2990 -0.0710

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