GENERAL INFO

Title: 000174510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -406.352541157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1405 1.1461 2.0454 2.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1610 -61.0757 -57.0898 3.8066 4.0245 -2.6888

JOB |

Energies

Energy Value Units
SCF Done: -406.352543317 Eh
Zero-point correction 0.234060 Eh
Thermal correction to Energy 0.246270 Eh
Thermal correction to Enthalpy 0.247214 Eh
Thermal correction to Gibbs Free Energy 0.195278 Eh
Sum of electronic and zero-point Energies -406.118484 Eh
Sum of electronic and thermal Energies -406.106273 Eh
Sum of electronic and thermal Enthalpies -406.105329 Eh
Sum of electronic and thermal Free Energies -406.157265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1883 1.0420 2.0967 2.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8507 -61.1116 -57.4933 3.4526 4.1599 -3.0990

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