GENERAL INFO

Title: 000262488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2
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: -729.045861631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3742 0.6282 0.8370 1.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2884 -88.1276 -111.3439 10.8153 -2.5691 1.0781

JOB |

Energies

Energy Value Units
SCF Done: -729.045835262 Eh
Zero-point correction 0.300897 Eh
Thermal correction to Energy 0.317651 Eh
Thermal correction to Enthalpy 0.318595 Eh
Thermal correction to Gibbs Free Energy 0.257230 Eh
Sum of electronic and zero-point Energies -728.744938 Eh
Sum of electronic and thermal Energies -728.728185 Eh
Sum of electronic and thermal Enthalpies -728.727240 Eh
Sum of electronic and thermal Free Energies -728.788605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3874 0.6089 0.8449 1.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9752 -89.1944 -111.4577 11.5841 -2.1930 1.4449

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