GENERAL INFO

Title: 000022679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -808.685587183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 2.2481 0.0057 2.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2475 -105.9445 -121.5081 0.0429 6.2870 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -808.685573331 Eh
Zero-point correction 0.377892 Eh
Thermal correction to Energy 0.397832 Eh
Thermal correction to Enthalpy 0.398776 Eh
Thermal correction to Gibbs Free Energy 0.326192 Eh
Sum of electronic and zero-point Energies -808.307682 Eh
Sum of electronic and thermal Energies -808.287741 Eh
Sum of electronic and thermal Enthalpies -808.286797 Eh
Sum of electronic and thermal Free Energies -808.359382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.2479 -0.0013 2.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9583 -106.2209 -120.7972 -0.0022 -6.4309 0.0005

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