GENERAL INFO

Title: 000001621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 O 4
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: -786.447236930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7302 -1.1672 0.7212 1.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7034 -96.6762 -100.8174 12.4034 -10.5762 10.9814

JOB |

Energies

Energy Value Units
SCF Done: -786.447223105 Eh
Zero-point correction 0.313502 Eh
Thermal correction to Energy 0.333108 Eh
Thermal correction to Enthalpy 0.334052 Eh
Thermal correction to Gibbs Free Energy 0.261220 Eh
Sum of electronic and zero-point Energies -786.133721 Eh
Sum of electronic and thermal Energies -786.114115 Eh
Sum of electronic and thermal Enthalpies -786.113171 Eh
Sum of electronic and thermal Free Energies -786.186003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7002 1.1838 -0.7238 1.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0518 -97.3266 -100.8955 -12.4637 10.3160 11.2953

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