GENERAL INFO

Title: 000050231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32988
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: -534.115323234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6367 -1.7538 2.3034 4.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7703 -70.4037 -68.6530 -7.4541 5.5464 -2.0717

JOB |

Energies

Energy Value Units
SCF Done: -534.115339819 Eh
Zero-point correction 0.194422 Eh
Thermal correction to Energy 0.206368 Eh
Thermal correction to Enthalpy 0.207312 Eh
Thermal correction to Gibbs Free Energy 0.155167 Eh
Sum of electronic and zero-point Energies -533.920918 Eh
Sum of electronic and thermal Energies -533.908972 Eh
Sum of electronic and thermal Enthalpies -533.908028 Eh
Sum of electronic and thermal Free Energies -533.960173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7259 1.7856 2.1302 4.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2652 -68.4610 -69.4145 -6.9938 -4.4330 2.5311

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