GENERAL INFO

Title: 000117570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89447
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: -534.163658674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9718 0.3704 -1.0713 5.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2312 -66.2854 -69.3447 0.2676 3.5457 6.6439

JOB |

Energies

Energy Value Units
SCF Done: -534.163642384 Eh
Zero-point correction 0.194362 Eh
Thermal correction to Energy 0.206721 Eh
Thermal correction to Enthalpy 0.207666 Eh
Thermal correction to Gibbs Free Energy 0.155295 Eh
Sum of electronic and zero-point Energies -533.969281 Eh
Sum of electronic and thermal Energies -533.956921 Eh
Sum of electronic and thermal Enthalpies -533.955977 Eh
Sum of electronic and thermal Free Energies -534.008348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0277 0.1585 0.8373 5.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9976 -61.2568 -74.9153 -2.8291 -1.5041 -0.6909

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