GENERAL INFO

Title: 000018491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 2
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: -766.325397393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0121 -0.1224 -3.1539 3.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1736 -95.9519 -106.5037 -2.7188 9.2342 2.4608

JOB |

Energies

Energy Value Units
SCF Done: -766.325369049 Eh
Zero-point correction 0.309954 Eh
Thermal correction to Energy 0.328972 Eh
Thermal correction to Enthalpy 0.329916 Eh
Thermal correction to Gibbs Free Energy 0.261053 Eh
Sum of electronic and zero-point Energies -766.015415 Eh
Sum of electronic and thermal Energies -765.996397 Eh
Sum of electronic and thermal Enthalpies -765.995453 Eh
Sum of electronic and thermal Free Energies -766.064316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9690 0.0607 -3.1691 3.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5929 -96.1049 -106.7665 -2.8610 -8.7286 -2.4994

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