GENERAL INFO

Title: 000117267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89640
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: -767.729309915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5724 -0.9026 -4.3107 4.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6227 -97.9259 -99.4769 4.3386 2.2926 3.2667

JOB |

Energies

Energy Value Units
SCF Done: -767.729316855 Eh
Zero-point correction 0.346661 Eh
Thermal correction to Energy 0.367342 Eh
Thermal correction to Enthalpy 0.368286 Eh
Thermal correction to Gibbs Free Energy 0.296260 Eh
Sum of electronic and zero-point Energies -767.382656 Eh
Sum of electronic and thermal Energies -767.361975 Eh
Sum of electronic and thermal Enthalpies -767.361031 Eh
Sum of electronic and thermal Free Energies -767.433057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4475 -1.7821 -4.0741 4.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2265 -94.9387 -100.3089 6.1161 0.9709 3.1646

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