GENERAL INFO

Title: 000005588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2638
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: -845.525981531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4500 -1.8321 0.8613 2.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8751 -113.4184 -120.5286 6.8220 -2.0408 1.3445

JOB |

Energies

Energy Value Units
SCF Done: -845.525886173 Eh
Zero-point correction 0.360622 Eh
Thermal correction to Energy 0.379540 Eh
Thermal correction to Enthalpy 0.380485 Eh
Thermal correction to Gibbs Free Energy 0.310307 Eh
Sum of electronic and zero-point Energies -845.165264 Eh
Sum of electronic and thermal Energies -845.146346 Eh
Sum of electronic and thermal Enthalpies -845.145401 Eh
Sum of electronic and thermal Free Energies -845.215579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3775 1.8027 -1.0270 2.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6793 -112.0853 -121.0418 -6.1524 2.6806 0.3399

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