GENERAL INFO

Title: 000007560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4302
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: -534.200167361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2640 4.2705 -0.0012 4.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7712 -67.4316 -76.1727 -7.2515 0.0050 -0.0396

JOB |

Energies

Energy Value Units
SCF Done: -534.200160925 Eh
Zero-point correction 0.196632 Eh
Thermal correction to Energy 0.208614 Eh
Thermal correction to Enthalpy 0.209559 Eh
Thermal correction to Gibbs Free Energy 0.157685 Eh
Sum of electronic and zero-point Energies -534.003529 Eh
Sum of electronic and thermal Energies -533.991547 Eh
Sum of electronic and thermal Enthalpies -533.990602 Eh
Sum of electronic and thermal Free Energies -534.042476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3494 4.2241 0.0018 4.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3294 -67.8574 -76.1725 6.2135 0.0021 0.0390

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