GENERAL INFO

Title: 000214378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3
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: -786.656366454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3579 -1.1037 0.0031 1.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8025 -113.8023 -117.6378 3.9284 -5.1647 -0.8103

JOB |

Energies

Energy Value Units
SCF Done: -786.656331707 Eh
Zero-point correction 0.358258 Eh
Thermal correction to Energy 0.377822 Eh
Thermal correction to Enthalpy 0.378767 Eh
Thermal correction to Gibbs Free Energy 0.308847 Eh
Sum of electronic and zero-point Energies -786.298074 Eh
Sum of electronic and thermal Energies -786.278509 Eh
Sum of electronic and thermal Enthalpies -786.277565 Eh
Sum of electronic and thermal Free Energies -786.347484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3123 -1.1175 -0.0054 1.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5232 -114.0769 -117.7580 3.7167 -4.9922 -0.4892

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