GENERAL INFO

Title: 000007011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3171
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: -518.173842039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3000 -1.1981 -3.4212 3.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3950 -68.7355 -71.5326 3.2538 9.1613 2.9565

JOB |

Energies

Energy Value Units
SCF Done: -518.173794812 Eh
Zero-point correction 0.208562 Eh
Thermal correction to Energy 0.220496 Eh
Thermal correction to Enthalpy 0.221440 Eh
Thermal correction to Gibbs Free Energy 0.169531 Eh
Sum of electronic and zero-point Energies -517.965233 Eh
Sum of electronic and thermal Energies -517.953299 Eh
Sum of electronic and thermal Enthalpies -517.952355 Eh
Sum of electronic and thermal Free Energies -518.004264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7199 0.0180 3.5655 3.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3238 -70.9000 -66.7032 0.3797 8.6384 -3.8920

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