GENERAL INFO

Title: 000127490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 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: -555.461081755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1104 -5.1449 -0.2244 5.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3861 -71.1030 -66.7587 -6.5684 -6.0989 -5.0422

JOB |

Energies

Energy Value Units
SCF Done: -555.461042849 Eh
Zero-point correction 0.224407 Eh
Thermal correction to Energy 0.235703 Eh
Thermal correction to Enthalpy 0.236647 Eh
Thermal correction to Gibbs Free Energy 0.188255 Eh
Sum of electronic and zero-point Energies -555.236636 Eh
Sum of electronic and thermal Energies -555.225340 Eh
Sum of electronic and thermal Enthalpies -555.224396 Eh
Sum of electronic and thermal Free Energies -555.272788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9312 -5.2119 0.2838 5.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9275 -70.4112 -66.6552 6.8613 -6.2410 4.9057

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