GENERAL INFO

Title: 000012058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -404.000237099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2347 3.0574 -0.6257 4.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2307 -55.6526 -54.7347 -7.9011 0.4992 0.8245

JOB |

Energies

Energy Value Units
SCF Done: -404.000273503 Eh
Zero-point correction 0.192902 Eh
Thermal correction to Energy 0.201996 Eh
Thermal correction to Enthalpy 0.202940 Eh
Thermal correction to Gibbs Free Energy 0.158852 Eh
Sum of electronic and zero-point Energies -403.807371 Eh
Sum of electronic and thermal Energies -403.798277 Eh
Sum of electronic and thermal Enthalpies -403.797333 Eh
Sum of electronic and thermal Free Energies -403.841421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0995 3.1943 0.6261 4.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7350 -56.5455 -54.7315 8.2726 0.4801 -0.8291

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