GENERAL INFO

Title: 000075826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.313615230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0397 1.6820 0.0087 1.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5598 -84.3922 -71.3155 5.0189 0.0232 -0.0472

JOB |

Energies

Energy Value Units
SCF Done: -593.313616934 Eh
Zero-point correction 0.211219 Eh
Thermal correction to Energy 0.223989 Eh
Thermal correction to Enthalpy 0.224933 Eh
Thermal correction to Gibbs Free Energy 0.169964 Eh
Sum of electronic and zero-point Energies -593.102398 Eh
Sum of electronic and thermal Energies -593.089628 Eh
Sum of electronic and thermal Enthalpies -593.088684 Eh
Sum of electronic and thermal Free Energies -593.143653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0480 -1.6768 0.0200 1.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6418 -84.1504 -71.3177 -4.8439 0.0590 0.1739

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