GENERAL INFO

Title: 000175170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107184
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: -535.362184099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6909 -0.1487 -0.0004 1.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3703 -67.5104 -73.2920 2.2350 -0.0024 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -535.362197745 Eh
Zero-point correction 0.217090 Eh
Thermal correction to Energy 0.229860 Eh
Thermal correction to Enthalpy 0.230805 Eh
Thermal correction to Gibbs Free Energy 0.177613 Eh
Sum of electronic and zero-point Energies -535.145107 Eh
Sum of electronic and thermal Energies -535.132337 Eh
Sum of electronic and thermal Enthalpies -535.131393 Eh
Sum of electronic and thermal Free Energies -535.184584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6945 0.0998 -0.0007 1.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6700 -67.3612 -73.2919 1.9963 0.0030 -0.0022

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