GENERAL INFO

Title: 000079772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -612.694591107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4805 3.1266 -1.1764 3.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0075 -88.4562 -80.9608 6.4355 -4.4212 5.0782

JOB |

Energies

Energy Value Units
SCF Done: -612.694628916 Eh
Zero-point correction 0.253787 Eh
Thermal correction to Energy 0.268297 Eh
Thermal correction to Enthalpy 0.269241 Eh
Thermal correction to Gibbs Free Energy 0.209825 Eh
Sum of electronic and zero-point Energies -612.440842 Eh
Sum of electronic and thermal Energies -612.426332 Eh
Sum of electronic and thermal Enthalpies -612.425388 Eh
Sum of electronic and thermal Free Energies -612.484804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5313 3.2016 0.9256 3.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4066 -89.1283 -80.2656 -7.6951 -4.0942 -4.4123

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