GENERAL INFO

Title: 000091791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58835
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: -609.261904579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4473 2.5995 -0.0038 7.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6688 -72.8048 -79.0544 8.9316 0.0381 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -609.261907201 Eh
Zero-point correction 0.199319 Eh
Thermal correction to Energy 0.212421 Eh
Thermal correction to Enthalpy 0.213365 Eh
Thermal correction to Gibbs Free Energy 0.159459 Eh
Sum of electronic and zero-point Energies -609.062588 Eh
Sum of electronic and thermal Energies -609.049486 Eh
Sum of electronic and thermal Enthalpies -609.048542 Eh
Sum of electronic and thermal Free Energies -609.102448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3916 2.7540 -0.0117 7.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7751 -72.9413 -79.0545 9.0640 0.0308 -0.0015

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