GENERAL INFO

Title: 000101044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 1 O 1
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: -601.441535294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1901 -0.0452 3.7939 3.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6991 -88.8787 -94.6246 -0.7755 4.7142 -3.2158

JOB |

Energies

Energy Value Units
SCF Done: -601.441539091 Eh
Zero-point correction 0.350513 Eh
Thermal correction to Energy 0.368878 Eh
Thermal correction to Enthalpy 0.369822 Eh
Thermal correction to Gibbs Free Energy 0.304500 Eh
Sum of electronic and zero-point Energies -601.091026 Eh
Sum of electronic and thermal Energies -601.072661 Eh
Sum of electronic and thermal Enthalpies -601.071717 Eh
Sum of electronic and thermal Free Energies -601.137039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1113 -0.3413 -3.7814 3.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7778 -88.8123 -95.0536 0.5759 4.5103 1.6287

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