GENERAL INFO

Title: 000244594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO3
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: -749.335591489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5143 1.5865 1.9549 3.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3814 -97.6862 -106.2202 1.1491 3.3409 -3.6139

JOB |

Energies

Energy Value Units
SCF Done: -749.335555655 Eh
Zero-point correction 0.314241 Eh
Thermal correction to Energy 0.333102 Eh
Thermal correction to Enthalpy 0.334046 Eh
Thermal correction to Gibbs Free Energy 0.265950 Eh
Sum of electronic and zero-point Energies -749.021315 Eh
Sum of electronic and thermal Energies -749.002454 Eh
Sum of electronic and thermal Enthalpies -749.001510 Eh
Sum of electronic and thermal Free Energies -749.069606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3712 2.1651 1.5322 3.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7956 -98.4442 -105.4497 2.6386 2.2747 -4.4806

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