GENERAL INFO

Title: 000210750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2O
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: -886.185133471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4624 -1.5303 -1.1415 1.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5187 -119.9382 -120.8282 -1.3430 2.9533 4.5015

JOB |

Energies

Energy Value Units
SCF Done: -886.185075971 Eh
Zero-point correction 0.429458 Eh
Thermal correction to Energy 0.449718 Eh
Thermal correction to Enthalpy 0.450662 Eh
Thermal correction to Gibbs Free Energy 0.381295 Eh
Sum of electronic and zero-point Energies -885.755618 Eh
Sum of electronic and thermal Energies -885.735358 Eh
Sum of electronic and thermal Enthalpies -885.734414 Eh
Sum of electronic and thermal Free Energies -885.803781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1097 1.6342 1.0847 1.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6541 -119.3844 -121.0988 -0.8625 -3.6997 3.6883

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