GENERAL INFO

Title: 000078679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 N 2 O 3
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: -767.751179495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.2873 -2.2393 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0929 -96.0783 -99.0665 -0.0086 -0.0091 -8.7834

JOB |

Energies

Energy Value Units
SCF Done: -767.751183298 Eh
Zero-point correction 0.348562 Eh
Thermal correction to Energy 0.369386 Eh
Thermal correction to Enthalpy 0.370331 Eh
Thermal correction to Gibbs Free Energy 0.294166 Eh
Sum of electronic and zero-point Energies -767.402621 Eh
Sum of electronic and thermal Energies -767.381797 Eh
Sum of electronic and thermal Enthalpies -767.380853 Eh
Sum of electronic and thermal Free Energies -767.457017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -1.3066 -2.2280 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0926 -95.9475 -99.3284 -0.0001 -0.0020 8.7060

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