GENERAL INFO

Title: 000213527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O
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: -728.024117337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3912 2.5560 0.2184 3.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3118 -90.3012 -102.8864 -2.8199 -2.8761 2.9880

JOB |

Energies

Energy Value Units
SCF Done: -728.024136776 Eh
Zero-point correction 0.295414 Eh
Thermal correction to Energy 0.309429 Eh
Thermal correction to Enthalpy 0.310374 Eh
Thermal correction to Gibbs Free Energy 0.253700 Eh
Sum of electronic and zero-point Energies -727.728723 Eh
Sum of electronic and thermal Energies -727.714707 Eh
Sum of electronic and thermal Enthalpies -727.713763 Eh
Sum of electronic and thermal Free Energies -727.770437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4476 -2.5016 0.2229 3.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1774 -90.5410 -102.8795 -3.6242 3.0103 -2.9787

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