GENERAL INFO

Title: 000173963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 1
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: -788.275320643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8586 -5.5664 -0.5445 5.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6744 -65.7354 -106.4788 -0.9628 2.2424 0.6776

JOB |

Energies

Energy Value Units
SCF Done: -788.275322871 Eh
Zero-point correction 0.315643 Eh
Thermal correction to Energy 0.331984 Eh
Thermal correction to Enthalpy 0.332928 Eh
Thermal correction to Gibbs Free Energy 0.269580 Eh
Sum of electronic and zero-point Energies -787.959680 Eh
Sum of electronic and thermal Energies -787.943339 Eh
Sum of electronic and thermal Enthalpies -787.942394 Eh
Sum of electronic and thermal Free Energies -788.005743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9733 5.5294 -0.5711 5.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5915 -65.8311 -106.5012 -1.4874 -2.0987 -0.9912

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