GENERAL INFO

Title: 000068267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -533.095834739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0348 5.7057 1.4455 5.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2278 -76.4607 -64.2618 6.4667 6.1449 1.7425

JOB |

Energies

Energy Value Units
SCF Done: -533.095799899 Eh
Zero-point correction 0.188455 Eh
Thermal correction to Energy 0.199379 Eh
Thermal correction to Enthalpy 0.200323 Eh
Thermal correction to Gibbs Free Energy 0.152208 Eh
Sum of electronic and zero-point Energies -532.907345 Eh
Sum of electronic and thermal Energies -532.896421 Eh
Sum of electronic and thermal Enthalpies -532.895476 Eh
Sum of electronic and thermal Free Energies -532.943591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5337 -5.7113 -0.8603 5.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6503 -75.0084 -64.5040 -8.1901 -5.2190 3.6110

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