GENERAL INFO

Title: 000050411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32881
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: -609.301117329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2068 -2.7860 0.2028 2.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8398 -73.2251 -77.1665 -1.8784 -2.1002 0.0188

JOB |

Energies

Energy Value Units
SCF Done: -609.301115308 Eh
Zero-point correction 0.200496 Eh
Thermal correction to Energy 0.213636 Eh
Thermal correction to Enthalpy 0.214580 Eh
Thermal correction to Gibbs Free Energy 0.158366 Eh
Sum of electronic and zero-point Energies -609.100619 Eh
Sum of electronic and thermal Energies -609.087479 Eh
Sum of electronic and thermal Enthalpies -609.086535 Eh
Sum of electronic and thermal Free Energies -609.142750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1079 -2.7697 0.4032 2.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9981 -73.2169 -77.1689 -1.8919 -1.8995 -0.2617

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