GENERAL INFO

Title: 000206370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O2
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: -804.439944457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6016 -0.8837 0.0115 4.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8224 -117.4748 -106.1823 2.6518 -0.1158 -0.0148

JOB |

Energies

Energy Value Units
SCF Done: -804.439953738 Eh
Zero-point correction 0.322516 Eh
Thermal correction to Energy 0.338544 Eh
Thermal correction to Enthalpy 0.339489 Eh
Thermal correction to Gibbs Free Energy 0.278955 Eh
Sum of electronic and zero-point Energies -804.117438 Eh
Sum of electronic and thermal Energies -804.101409 Eh
Sum of electronic and thermal Enthalpies -804.100465 Eh
Sum of electronic and thermal Free Energies -804.160999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5944 0.9202 0.0045 4.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5517 -117.4008 -106.1828 -3.0008 -0.0009 -0.0045

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