GENERAL INFO

Title: 000283089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O2
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: -729.511793445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8253 -0.4987 0.8965 1.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3725 -121.0448 -93.0372 -7.3564 -4.8161 1.6657

JOB |

Energies

Energy Value Units
SCF Done: -729.511712019 Eh
Zero-point correction 0.329485 Eh
Thermal correction to Energy 0.347128 Eh
Thermal correction to Enthalpy 0.348072 Eh
Thermal correction to Gibbs Free Energy 0.282284 Eh
Sum of electronic and zero-point Energies -729.182227 Eh
Sum of electronic and thermal Energies -729.164584 Eh
Sum of electronic and thermal Enthalpies -729.163640 Eh
Sum of electronic and thermal Free Energies -729.229428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8295 -0.4051 0.9388 1.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1016 -120.8617 -93.8168 -7.1701 -4.2992 4.1661

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