GENERAL INFO

Title: 000079182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 1 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: -714.629909306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3317 -2.8970 -0.6127 2.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4531 -104.7579 -97.6921 0.4500 -1.1301 -0.1480

JOB |

Energies

Energy Value Units
SCF Done: -714.629908220 Eh
Zero-point correction 0.363596 Eh
Thermal correction to Energy 0.382361 Eh
Thermal correction to Enthalpy 0.383305 Eh
Thermal correction to Gibbs Free Energy 0.313087 Eh
Sum of electronic and zero-point Energies -714.266312 Eh
Sum of electronic and thermal Energies -714.247547 Eh
Sum of electronic and thermal Enthalpies -714.246603 Eh
Sum of electronic and thermal Free Energies -714.316821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3332 -2.9145 -0.5226 2.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5291 -104.8624 -97.6671 0.0902 -1.1810 0.1154

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