GENERAL INFO

Title: 000088638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 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: -704.865370445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5043 -1.1684 0.0004 2.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9010 -94.0651 -95.8244 3.4638 0.0093 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -704.865383876 Eh
Zero-point correction 0.257447 Eh
Thermal correction to Energy 0.270618 Eh
Thermal correction to Enthalpy 0.271562 Eh
Thermal correction to Gibbs Free Energy 0.217570 Eh
Sum of electronic and zero-point Energies -704.607937 Eh
Sum of electronic and thermal Energies -704.594766 Eh
Sum of electronic and thermal Enthalpies -704.593821 Eh
Sum of electronic and thermal Free Energies -704.647814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4960 -1.1859 0.0009 2.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1981 -94.1163 -95.8244 3.3102 0.0104 0.0081

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