GENERAL INFO

Title: 000118506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90272
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: -533.261407865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6669 1.0170 -1.7574 3.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5358 -78.0281 -62.2323 -7.3971 1.7522 0.3107

JOB |

Energies

Energy Value Units
SCF Done: -533.261406444 Eh
Zero-point correction 0.190034 Eh
Thermal correction to Energy 0.201441 Eh
Thermal correction to Enthalpy 0.202385 Eh
Thermal correction to Gibbs Free Energy 0.151284 Eh
Sum of electronic and zero-point Energies -533.071372 Eh
Sum of electronic and thermal Energies -533.059966 Eh
Sum of electronic and thermal Enthalpies -533.059022 Eh
Sum of electronic and thermal Free Energies -533.110122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6351 -1.0549 1.7831 3.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9367 -78.2556 -62.1684 7.1920 -1.0784 -0.4397

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