GENERAL INFO

Title: 000018079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 3
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: -803.479849690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9710 0.5710 -0.6141 1.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8075 -110.1155 -107.3509 4.3977 -6.1479 -4.4065

JOB |

Energies

Energy Value Units
SCF Done: -803.479791979 Eh
Zero-point correction 0.310783 Eh
Thermal correction to Energy 0.329371 Eh
Thermal correction to Enthalpy 0.330315 Eh
Thermal correction to Gibbs Free Energy 0.263810 Eh
Sum of electronic and zero-point Energies -803.169009 Eh
Sum of electronic and thermal Energies -803.150421 Eh
Sum of electronic and thermal Enthalpies -803.149477 Eh
Sum of electronic and thermal Free Energies -803.215982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9895 0.8168 -0.0117 1.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3968 -103.9446 -113.2194 -7.5530 -0.9698 1.1126

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