GENERAL INFO

Title: 000104735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -519.313874671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2821 -2.5622 0.0118 2.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7091 -68.2859 -75.1587 -2.5963 -0.3325 2.3557

JOB |

Energies

Energy Value Units
SCF Done: -519.313839683 Eh
Zero-point correction 0.229573 Eh
Thermal correction to Energy 0.241590 Eh
Thermal correction to Enthalpy 0.242534 Eh
Thermal correction to Gibbs Free Energy 0.190980 Eh
Sum of electronic and zero-point Energies -519.084267 Eh
Sum of electronic and thermal Energies -519.072249 Eh
Sum of electronic and thermal Enthalpies -519.071305 Eh
Sum of electronic and thermal Free Energies -519.122860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3119 -2.5285 0.3916 2.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5885 -68.1320 -75.7302 -2.7866 0.1025 1.3725

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