GENERAL INFO

Title: 000076497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48741
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: -633.708792068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9004 0.0204 -0.0592 2.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1129 -102.9192 -87.2750 -0.0476 0.1113 3.2076

JOB |

Energies

Energy Value Units
SCF Done: -633.708802639 Eh
Zero-point correction 0.261978 Eh
Thermal correction to Energy 0.276644 Eh
Thermal correction to Enthalpy 0.277588 Eh
Thermal correction to Gibbs Free Energy 0.219369 Eh
Sum of electronic and zero-point Energies -633.446825 Eh
Sum of electronic and thermal Energies -633.432159 Eh
Sum of electronic and thermal Enthalpies -633.431215 Eh
Sum of electronic and thermal Free Energies -633.489434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9003 0.0244 0.0557 2.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8994 -102.8317 -87.3620 -0.0133 0.1394 -3.4135

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