GENERAL INFO

Title: 000050670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32802
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: -998.120000763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2797 5.7986 -3.4013 6.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
178.4047 -102.0162 -109.2522 12.2782 7.6235 -9.0350

JOB |

Energies

Energy Value Units
SCF Done: -998.119924947 Eh
Zero-point correction 0.443653 Eh
Thermal correction to Energy 0.468761 Eh
Thermal correction to Enthalpy 0.469705 Eh
Thermal correction to Gibbs Free Energy 0.384326 Eh
Sum of electronic and zero-point Energies -997.676272 Eh
Sum of electronic and thermal Energies -997.651164 Eh
Sum of electronic and thermal Enthalpies -997.650220 Eh
Sum of electronic and thermal Free Energies -997.735599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3993 5.3655 2.2518 5.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
176.9860 -98.9332 -112.0652 -20.2297 14.3414 6.1251

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