GENERAL INFO

Title: 000000133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -405.515269408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9995 -2.3528 -0.0390 8.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4552 -49.3717 -48.0326 -11.3323 -0.1122 -0.0591

JOB |

Energies

Energy Value Units
SCF Done: -405.515299612 Eh
Zero-point correction 0.225202 Eh
Thermal correction to Energy 0.236705 Eh
Thermal correction to Enthalpy 0.237649 Eh
Thermal correction to Gibbs Free Energy 0.187577 Eh
Sum of electronic and zero-point Energies -405.290098 Eh
Sum of electronic and thermal Energies -405.278594 Eh
Sum of electronic and thermal Enthalpies -405.277650 Eh
Sum of electronic and thermal Free Energies -405.327722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4531 2.6362 0.0009 7.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0834 -50.2086 -48.0315 -10.9421 -0.0019 0.0010

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