GENERAL INFO

Title: 000179570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110010
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: -404.006209382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2890 4.1484 -0.4496 4.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3693 -59.5331 -55.0120 -10.5677 1.4763 -0.0454

JOB |

Energies

Energy Value Units
SCF Done: -404.006178821 Eh
Zero-point correction 0.192750 Eh
Thermal correction to Energy 0.202117 Eh
Thermal correction to Enthalpy 0.203061 Eh
Thermal correction to Gibbs Free Energy 0.158332 Eh
Sum of electronic and zero-point Energies -403.813429 Eh
Sum of electronic and thermal Energies -403.804062 Eh
Sum of electronic and thermal Enthalpies -403.803117 Eh
Sum of electronic and thermal Free Energies -403.847847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0283 4.2963 -0.2805 4.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3307 -61.0127 -54.9813 -10.7579 1.0985 -0.3179

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