GENERAL INFO

Title: 000070499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -444.394664881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9283 0.5056 -0.0978 1.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2499 -58.6961 -64.2177 2.3481 2.2208 0.5224

JOB |

Energies

Energy Value Units
SCF Done: -444.394661258 Eh
Zero-point correction 0.242363 Eh
Thermal correction to Energy 0.253544 Eh
Thermal correction to Enthalpy 0.254488 Eh
Thermal correction to Gibbs Free Energy 0.204933 Eh
Sum of electronic and zero-point Energies -444.152298 Eh
Sum of electronic and thermal Energies -444.141117 Eh
Sum of electronic and thermal Enthalpies -444.140173 Eh
Sum of electronic and thermal Free Energies -444.189728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9283 -0.5066 0.0922 1.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4614 -58.6907 -64.2170 -2.3404 -2.2320 0.5557

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