GENERAL INFO

Title: 000050672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 2 O 4
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -998.125259095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2236 -4.9822 1.5871 5.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
178.4272 -102.8919 -96.4681 -50.9311 -59.3365 11.4333

JOB |

Energies

Energy Value Units
SCF Done: -998.125265413 Eh
Zero-point correction 0.443641 Eh
Thermal correction to Energy 0.469648 Eh
Thermal correction to Enthalpy 0.470592 Eh
Thermal correction to Gibbs Free Energy 0.383105 Eh
Sum of electronic and zero-point Energies -997.681624 Eh
Sum of electronic and thermal Energies -997.655617 Eh
Sum of electronic and thermal Enthalpies -997.654673 Eh
Sum of electronic and thermal Free Energies -997.742160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0296 -0.0071 4.3572 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
194.9174 -103.7725 -113.1022 -37.8812 -0.3784 0.0108

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