GENERAL INFO

Title: 000044160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -534.120769782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9447 3.1292 -1.5344 4.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0186 -70.4099 -73.6521 13.2545 -3.2213 3.6159

JOB |

Energies

Energy Value Units
SCF Done: -534.120778725 Eh
Zero-point correction 0.193861 Eh
Thermal correction to Energy 0.205380 Eh
Thermal correction to Enthalpy 0.206324 Eh
Thermal correction to Gibbs Free Energy 0.154820 Eh
Sum of electronic and zero-point Energies -533.926918 Eh
Sum of electronic and thermal Energies -533.915399 Eh
Sum of electronic and thermal Enthalpies -533.914455 Eh
Sum of electronic and thermal Free Energies -533.965958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6024 -2.6087 1.0167 4.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0503 -66.6884 -72.1300 -11.2206 1.2306 0.2262

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