GENERAL INFO

Title: 000295053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O
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: -691.220533335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6253 -3.0937 -2.2811 4.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3975 -98.5135 -96.2004 -2.0377 -6.1243 4.9309

JOB |

Energies

Energy Value Units
SCF Done: -691.220454665 Eh
Zero-point correction 0.308097 Eh
Thermal correction to Energy 0.324969 Eh
Thermal correction to Enthalpy 0.325914 Eh
Thermal correction to Gibbs Free Energy 0.261082 Eh
Sum of electronic and zero-point Energies -690.912358 Eh
Sum of electronic and thermal Energies -690.895485 Eh
Sum of electronic and thermal Enthalpies -690.894541 Eh
Sum of electronic and thermal Free Energies -690.959372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6772 3.3102 -1.9089 4.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7823 -97.4521 -97.2321 -1.9911 5.8899 -5.0122

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