GENERAL INFO

Title: 000180365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -613.851788412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3289 -0.9116 3.5460 4.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0899 -86.4940 -84.5252 4.4173 -9.0150 5.0051

JOB |

Energies

Energy Value Units
SCF Done: -613.851801235 Eh
Zero-point correction 0.277271 Eh
Thermal correction to Energy 0.291002 Eh
Thermal correction to Enthalpy 0.291946 Eh
Thermal correction to Gibbs Free Energy 0.237312 Eh
Sum of electronic and zero-point Energies -613.574531 Eh
Sum of electronic and thermal Energies -613.560799 Eh
Sum of electronic and thermal Enthalpies -613.559855 Eh
Sum of electronic and thermal Free Energies -613.614489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2176 -3.6218 -0.8912 4.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4450 -84.8634 -86.6161 8.6811 4.5189 -5.4514

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