GENERAL INFO

Title: 000210064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1
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: -636.847973502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6396 0.3643 0.0016 1.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6611 -91.7841 -98.6478 -2.9543 -0.0096 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -636.847974611 Eh
Zero-point correction 0.301462 Eh
Thermal correction to Energy 0.315553 Eh
Thermal correction to Enthalpy 0.316498 Eh
Thermal correction to Gibbs Free Energy 0.259812 Eh
Sum of electronic and zero-point Energies -636.546513 Eh
Sum of electronic and thermal Energies -636.532421 Eh
Sum of electronic and thermal Enthalpies -636.531477 Eh
Sum of electronic and thermal Free Energies -636.588162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6407 0.3595 0.0002 1.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3595 -91.7938 -98.6478 -2.8901 -0.0015 0.0008

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