GENERAL INFO

Title: 000251302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO4
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: -823.238165147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5657 -0.7514 -2.7435 2.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8453 -99.5786 -109.4065 6.6845 12.6667 7.6210

JOB |

Energies

Energy Value Units
SCF Done: -823.238148785 Eh
Zero-point correction 0.292258 Eh
Thermal correction to Energy 0.311838 Eh
Thermal correction to Enthalpy 0.312782 Eh
Thermal correction to Gibbs Free Energy 0.243173 Eh
Sum of electronic and zero-point Energies -822.945890 Eh
Sum of electronic and thermal Energies -822.926311 Eh
Sum of electronic and thermal Enthalpies -822.925367 Eh
Sum of electronic and thermal Free Energies -822.994976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7378 -1.8608 2.0988 2.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1244 -103.0386 -111.2734 6.2556 9.3084 7.0938

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