GENERAL INFO

Title: 000092054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60263
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: -535.378115919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2528 0.7917 0.0495 1.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1453 -63.2538 -77.2436 2.3645 -0.8664 1.3723

JOB |

Energies

Energy Value Units
SCF Done: -535.378119966 Eh
Zero-point correction 0.218938 Eh
Thermal correction to Energy 0.231786 Eh
Thermal correction to Enthalpy 0.232730 Eh
Thermal correction to Gibbs Free Energy 0.180097 Eh
Sum of electronic and zero-point Energies -535.159182 Eh
Sum of electronic and thermal Energies -535.146334 Eh
Sum of electronic and thermal Enthalpies -535.145390 Eh
Sum of electronic and thermal Free Energies -535.198023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2430 -0.8019 0.1046 1.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9804 -63.3511 -77.1223 2.2545 1.3032 -1.6078

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