GENERAL INFO

Title: 000268204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O2
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: -880.458144166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2252 2.2036 1.3880 4.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2402 -103.2513 -115.1667 -7.7664 -1.9771 -2.2151

JOB |

Energies

Energy Value Units
SCF Done: -880.458141183 Eh
Zero-point correction 0.329148 Eh
Thermal correction to Energy 0.349278 Eh
Thermal correction to Enthalpy 0.350223 Eh
Thermal correction to Gibbs Free Energy 0.277584 Eh
Sum of electronic and zero-point Energies -880.128994 Eh
Sum of electronic and thermal Energies -880.108863 Eh
Sum of electronic and thermal Enthalpies -880.107919 Eh
Sum of electronic and thermal Free Energies -880.180557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8086 1.2355 -1.0711 4.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0258 -106.4281 -117.0719 8.9165 -3.7869 2.3255

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