GENERAL INFO

Title: 000043406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -845.582175024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4085 -0.4153 0.7847 2.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4413 -119.3483 -128.0214 1.2971 -7.3247 0.4107

JOB |

Energies

Energy Value Units
SCF Done: -845.582090796 Eh
Zero-point correction 0.365098 Eh
Thermal correction to Energy 0.382887 Eh
Thermal correction to Enthalpy 0.383831 Eh
Thermal correction to Gibbs Free Energy 0.318412 Eh
Sum of electronic and zero-point Energies -845.216993 Eh
Sum of electronic and thermal Energies -845.199204 Eh
Sum of electronic and thermal Enthalpies -845.198260 Eh
Sum of electronic and thermal Free Energies -845.263679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3526 -0.7050 -0.7482 2.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7310 -119.1162 -127.9546 -1.9380 -7.0987 -0.3473

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