GENERAL INFO

Title: 000135740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68713
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: -633.703228550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4136 -2.1733 -2.8793 3.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4566 -74.0724 -86.2293 -5.3494 1.9368 -3.3822

JOB |

Energies

Energy Value Units
SCF Done: -633.703222823 Eh
Zero-point correction 0.260091 Eh
Thermal correction to Energy 0.275579 Eh
Thermal correction to Enthalpy 0.276523 Eh
Thermal correction to Gibbs Free Energy 0.216991 Eh
Sum of electronic and zero-point Energies -633.443132 Eh
Sum of electronic and thermal Energies -633.427644 Eh
Sum of electronic and thermal Enthalpies -633.426700 Eh
Sum of electronic and thermal Free Energies -633.486232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4917 2.1786 2.8631 3.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2129 -74.4185 -86.4930 5.3772 -2.2050 -3.5708

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