GENERAL INFO

Title: 000070317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47215
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: -534.194109744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6705 4.2533 -0.1674 4.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6950 -67.3751 -74.4722 7.1203 -1.3403 -2.7897

JOB |

Energies

Energy Value Units
SCF Done: -534.194120716 Eh
Zero-point correction 0.196919 Eh
Thermal correction to Energy 0.208723 Eh
Thermal correction to Enthalpy 0.209667 Eh
Thermal correction to Gibbs Free Energy 0.158412 Eh
Sum of electronic and zero-point Energies -533.997201 Eh
Sum of electronic and thermal Energies -533.985398 Eh
Sum of electronic and thermal Enthalpies -533.984454 Eh
Sum of electronic and thermal Free Energies -534.035708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7333 4.2308 0.0709 4.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9593 -67.3248 -74.7167 6.4782 -0.0957 -1.7288

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