GENERAL INFO

Title: 000102810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81758
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: -518.074670577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0658 0.4821 0.3681 1.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5405 -66.5902 -70.6375 0.4277 0.0953 3.0946

JOB |

Energies

Energy Value Units
SCF Done: -518.074682969 Eh
Zero-point correction 0.206887 Eh
Thermal correction to Energy 0.218585 Eh
Thermal correction to Enthalpy 0.219530 Eh
Thermal correction to Gibbs Free Energy 0.168419 Eh
Sum of electronic and zero-point Energies -517.867796 Eh
Sum of electronic and thermal Energies -517.856098 Eh
Sum of electronic and thermal Enthalpies -517.855153 Eh
Sum of electronic and thermal Free Energies -517.906264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0898 0.4535 -0.3327 1.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8676 -66.6013 -70.7353 -0.2739 -0.0274 -2.9882

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