GENERAL INFO

Title: 000125771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -804.374943224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2083 -0.1005 -0.0128 7.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6575 -78.1447 -120.8734 -11.3439 0.0793 -0.5585

JOB |

Energies

Energy Value Units
SCF Done: -804.374942712 Eh
Zero-point correction 0.304205 Eh
Thermal correction to Energy 0.321173 Eh
Thermal correction to Enthalpy 0.322117 Eh
Thermal correction to Gibbs Free Energy 0.259703 Eh
Sum of electronic and zero-point Energies -804.070737 Eh
Sum of electronic and thermal Energies -804.053770 Eh
Sum of electronic and thermal Enthalpies -804.052826 Eh
Sum of electronic and thermal Free Energies -804.115240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7731 0.0809 0.0039 6.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6697 -78.3930 -120.8807 10.6391 -0.0071 -0.0036

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