GENERAL INFO

Title: 000001576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -518.128782452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2612 -3.2063 1.5670 3.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2326 -71.9657 -72.8157 -5.8059 4.8096 -1.1026

JOB |

Energies

Energy Value Units
SCF Done: -518.128795312 Eh
Zero-point correction 0.207046 Eh
Thermal correction to Energy 0.219125 Eh
Thermal correction to Enthalpy 0.220069 Eh
Thermal correction to Gibbs Free Energy 0.168609 Eh
Sum of electronic and zero-point Energies -517.921749 Eh
Sum of electronic and thermal Energies -517.909671 Eh
Sum of electronic and thermal Enthalpies -517.908727 Eh
Sum of electronic and thermal Free Energies -517.960186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2954 3.3368 -1.2312 3.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8296 -71.0601 -73.9407 6.4616 -2.7531 -0.1925

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