GENERAL INFO

Title: 000087290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -573.389145420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6393 2.6685 -1.6538 3.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0060 -76.3513 -77.9694 -0.8138 -11.0578 2.1703

JOB |

Energies

Energy Value Units
SCF Done: -573.389125974 Eh
Zero-point correction 0.226607 Eh
Thermal correction to Energy 0.237959 Eh
Thermal correction to Enthalpy 0.238903 Eh
Thermal correction to Gibbs Free Energy 0.188160 Eh
Sum of electronic and zero-point Energies -573.162519 Eh
Sum of electronic and thermal Energies -573.151167 Eh
Sum of electronic and thermal Enthalpies -573.150223 Eh
Sum of electronic and thermal Free Energies -573.200966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6811 2.8186 1.3626 3.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6662 -76.8733 -77.6529 -0.8353 -11.2878 -2.4630

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