GENERAL INFO

Title: 000070865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -807.499267655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4848 -1.1239 -0.8356 2.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1235 -118.4665 -109.4432 -2.3948 -1.9079 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -807.499239765 Eh
Zero-point correction 0.358528 Eh
Thermal correction to Energy 0.376144 Eh
Thermal correction to Enthalpy 0.377089 Eh
Thermal correction to Gibbs Free Energy 0.311105 Eh
Sum of electronic and zero-point Energies -807.140712 Eh
Sum of electronic and thermal Energies -807.123095 Eh
Sum of electronic and thermal Enthalpies -807.122151 Eh
Sum of electronic and thermal Free Energies -807.188135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4664 1.2505 0.6717 2.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0218 -118.4982 -109.6084 2.9592 1.1165 1.6953

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