GENERAL INFO

Title: 000132866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68640
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: -613.849781514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0985 0.9477 -0.9026 1.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0394 -80.0996 -87.2467 -4.9048 0.1755 2.9822

JOB |

Energies

Energy Value Units
SCF Done: -613.849787345 Eh
Zero-point correction 0.275691 Eh
Thermal correction to Energy 0.289508 Eh
Thermal correction to Enthalpy 0.290452 Eh
Thermal correction to Gibbs Free Energy 0.236436 Eh
Sum of electronic and zero-point Energies -613.574097 Eh
Sum of electronic and thermal Energies -613.560279 Eh
Sum of electronic and thermal Enthalpies -613.559335 Eh
Sum of electronic and thermal Free Energies -613.613351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1265 0.9799 0.8638 1.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7489 -80.7199 -87.0402 5.0281 -0.0131 -3.3383

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