GENERAL INFO

Title: 000009692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5857
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: -534.195594914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1139 -0.3840 -0.9720 1.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3034 -65.6442 -75.2817 -5.6712 -4.3406 2.0625

JOB |

Energies

Energy Value Units
SCF Done: -534.195600917 Eh
Zero-point correction 0.197394 Eh
Thermal correction to Energy 0.209057 Eh
Thermal correction to Enthalpy 0.210001 Eh
Thermal correction to Gibbs Free Energy 0.159561 Eh
Sum of electronic and zero-point Energies -533.998207 Eh
Sum of electronic and thermal Energies -533.986544 Eh
Sum of electronic and thermal Enthalpies -533.985600 Eh
Sum of electronic and thermal Free Energies -534.036040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0672 -0.3676 1.0290 1.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2420 -66.4043 -75.4871 4.8924 -4.2628 -2.3476

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