GENERAL INFO

Title: 000053432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -767.056733717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8917 2.4091 -0.9555 3.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1463 -100.2714 -105.1111 -2.0759 -3.2852 -2.0024

JOB |

Energies

Energy Value Units
SCF Done: -767.056752074 Eh
Zero-point correction 0.306363 Eh
Thermal correction to Energy 0.322786 Eh
Thermal correction to Enthalpy 0.323731 Eh
Thermal correction to Gibbs Free Energy 0.262044 Eh
Sum of electronic and zero-point Energies -766.750389 Eh
Sum of electronic and thermal Energies -766.733966 Eh
Sum of electronic and thermal Enthalpies -766.733021 Eh
Sum of electronic and thermal Free Energies -766.794708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8451 2.4594 0.9670 3.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9172 -100.9400 -105.1179 2.7987 -3.3759 2.1819

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