GENERAL INFO

Title: 000133619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 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: -729.237196135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1333 2.9780 0.6287 3.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7759 -101.3522 -105.5819 -1.6959 -5.8643 -3.4943

JOB |

Energies

Energy Value Units
SCF Done: -729.237060587 Eh
Zero-point correction 0.316240 Eh
Thermal correction to Energy 0.331760 Eh
Thermal correction to Enthalpy 0.332704 Eh
Thermal correction to Gibbs Free Energy 0.272876 Eh
Sum of electronic and zero-point Energies -728.920821 Eh
Sum of electronic and thermal Energies -728.905301 Eh
Sum of electronic and thermal Enthalpies -728.904357 Eh
Sum of electronic and thermal Free Energies -728.964185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1697 -2.8978 -0.8854 3.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4655 -100.4855 -106.1155 1.1068 5.7796 -2.7796

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