GENERAL INFO

Title: 000008421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 2
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: -594.444399996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1389 -0.2880 -1.1144 1.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7569 -72.6415 -82.5204 -5.4308 -6.3817 1.0083

JOB |

Energies

Energy Value Units
SCF Done: -594.444424556 Eh
Zero-point correction 0.232880 Eh
Thermal correction to Energy 0.247459 Eh
Thermal correction to Enthalpy 0.248403 Eh
Thermal correction to Gibbs Free Energy 0.190428 Eh
Sum of electronic and zero-point Energies -594.211545 Eh
Sum of electronic and thermal Energies -594.196966 Eh
Sum of electronic and thermal Enthalpies -594.196022 Eh
Sum of electronic and thermal Free Energies -594.253996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1066 -0.2249 1.1324 1.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1488 -73.0868 -82.6679 4.9575 -6.3935 -1.3023

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