GENERAL INFO

Title: 000102852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84013
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: -403.995772321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8176 0.3187 0.8614 4.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0430 -51.0004 -55.1007 -0.1814 -2.6574 -0.5711

JOB |

Energies

Energy Value Units
SCF Done: -403.995802101 Eh
Zero-point correction 0.192549 Eh
Thermal correction to Energy 0.201638 Eh
Thermal correction to Enthalpy 0.202583 Eh
Thermal correction to Gibbs Free Energy 0.158729 Eh
Sum of electronic and zero-point Energies -403.803253 Eh
Sum of electronic and thermal Energies -403.794164 Eh
Sum of electronic and thermal Enthalpies -403.793220 Eh
Sum of electronic and thermal Free Energies -403.837073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8372 -0.0483 0.8067 4.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7878 -51.0371 -55.0455 1.0198 2.5406 0.4019

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