GENERAL INFO

Title: 000053242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -535.324412988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6442 0.3533 -0.2263 0.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9515 -70.4757 -72.9338 -4.4823 -12.8659 3.6696

JOB |

Energies

Energy Value Units
SCF Done: -535.324409989 Eh
Zero-point correction 0.218425 Eh
Thermal correction to Energy 0.230981 Eh
Thermal correction to Enthalpy 0.231926 Eh
Thermal correction to Gibbs Free Energy 0.179637 Eh
Sum of electronic and zero-point Energies -535.105985 Eh
Sum of electronic and thermal Energies -535.093429 Eh
Sum of electronic and thermal Enthalpies -535.092484 Eh
Sum of electronic and thermal Free Energies -535.144773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6524 0.2320 0.3344 0.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9997 -73.2780 -70.9679 12.9004 -4.1290 -3.1602

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