GENERAL INFO

Title: 000032833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 2
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: -609.263113821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6664 -1.1205 0.1101 9.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7340 -71.8722 -78.9285 1.3186 -0.4846 -1.3586

JOB |

Energies

Energy Value Units
SCF Done: -609.263109965 Eh
Zero-point correction 0.199797 Eh
Thermal correction to Energy 0.212505 Eh
Thermal correction to Enthalpy 0.213449 Eh
Thermal correction to Gibbs Free Energy 0.160323 Eh
Sum of electronic and zero-point Energies -609.063313 Eh
Sum of electronic and thermal Energies -609.050605 Eh
Sum of electronic and thermal Enthalpies -609.049661 Eh
Sum of electronic and thermal Free Energies -609.102787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6552 1.2170 0.0680 9.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9483 -71.8712 -78.9069 1.4642 0.4818 1.4021

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