GENERAL INFO

Title: 000122012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -807.905374265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0974 -0.0656 0.0398 7.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
56.9496 -95.7912 -123.7122 2.8491 0.0883 -5.0779

JOB |

Energies

Energy Value Units
SCF Done: -807.905379281 Eh
Zero-point correction 0.368398 Eh
Thermal correction to Energy 0.388603 Eh
Thermal correction to Enthalpy 0.389547 Eh
Thermal correction to Gibbs Free Energy 0.317436 Eh
Sum of electronic and zero-point Energies -807.536981 Eh
Sum of electronic and thermal Energies -807.516776 Eh
Sum of electronic and thermal Enthalpies -807.515832 Eh
Sum of electronic and thermal Free Energies -807.587943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6685 -0.0667 0.0825 7.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
58.7352 -96.0535 -123.4804 1.7748 -0.6703 -5.6757

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