GENERAL INFO

Title: 000023395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16096
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: -403.941239781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9171 -4.5108 0.1697 4.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7952 -58.1380 -55.3480 12.6548 -4.1726 1.7360

JOB |

Energies

Energy Value Units
SCF Done: -403.941233483 Eh
Zero-point correction 0.188334 Eh
Thermal correction to Energy 0.199640 Eh
Thermal correction to Enthalpy 0.200584 Eh
Thermal correction to Gibbs Free Energy 0.149573 Eh
Sum of electronic and zero-point Energies -403.752900 Eh
Sum of electronic and thermal Energies -403.741594 Eh
Sum of electronic and thermal Enthalpies -403.740649 Eh
Sum of electronic and thermal Free Energies -403.791661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7384 -4.5852 0.0681 4.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5684 -59.9514 -55.0924 -13.8542 -3.4059 -1.4129

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