GENERAL INFO

Title: 000074605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -824.480344500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1982 -1.5307 0.4857 1.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9161 -95.8352 -110.7927 2.1489 7.8600 -2.4230

JOB |

Energies

Energy Value Units
SCF Done: -824.480284576 Eh
Zero-point correction 0.320521 Eh
Thermal correction to Energy 0.339663 Eh
Thermal correction to Enthalpy 0.340607 Eh
Thermal correction to Gibbs Free Energy 0.268205 Eh
Sum of electronic and zero-point Energies -824.159763 Eh
Sum of electronic and thermal Energies -824.140621 Eh
Sum of electronic and thermal Enthalpies -824.139677 Eh
Sum of electronic and thermal Free Energies -824.212080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2309 -1.4224 -0.7357 1.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7449 -97.3618 -109.8560 -3.6123 6.9065 4.6207

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