GENERAL INFO

Title: 000212525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2
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: -614.810785441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4436 -2.6541 -0.6421 4.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3874 -94.7473 -88.2669 14.9579 2.2242 6.2108

JOB |

Energies

Energy Value Units
SCF Done: -614.810778045 Eh
Zero-point correction 0.279968 Eh
Thermal correction to Energy 0.295765 Eh
Thermal correction to Enthalpy 0.296709 Eh
Thermal correction to Gibbs Free Energy 0.235355 Eh
Sum of electronic and zero-point Energies -614.530810 Eh
Sum of electronic and thermal Energies -614.515013 Eh
Sum of electronic and thermal Enthalpies -614.514069 Eh
Sum of electronic and thermal Free Energies -614.575423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3830 2.8040 -0.1039 4.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3668 -93.1166 -91.0109 15.7828 0.7812 -7.0589

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