GENERAL INFO

Title: 000130357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 2
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: -633.728379172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8986 3.2808 -0.4204 3.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0999 -74.7359 -87.3259 -2.7875 -0.1187 -1.7713

JOB |

Energies

Energy Value Units
SCF Done: -633.728352777 Eh
Zero-point correction 0.260750 Eh
Thermal correction to Energy 0.276137 Eh
Thermal correction to Enthalpy 0.277081 Eh
Thermal correction to Gibbs Free Energy 0.217525 Eh
Sum of electronic and zero-point Energies -633.467603 Eh
Sum of electronic and thermal Energies -633.452216 Eh
Sum of electronic and thermal Enthalpies -633.451272 Eh
Sum of electronic and thermal Free Energies -633.510827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9128 3.2970 -0.1232 3.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6949 -74.6606 -87.5642 3.2003 -0.5661 -0.3806

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