GENERAL INFO

Title: 000124975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -633.114909004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0741 2.5051 -1.4429 4.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6829 -68.3814 -70.6409 -4.8891 -12.3237 -1.9977

JOB |

Energies

Energy Value Units
SCF Done: -633.114941244 Eh
Zero-point correction 0.269255 Eh
Thermal correction to Energy 0.282857 Eh
Thermal correction to Enthalpy 0.283801 Eh
Thermal correction to Gibbs Free Energy 0.227930 Eh
Sum of electronic and zero-point Energies -632.845687 Eh
Sum of electronic and thermal Energies -632.832084 Eh
Sum of electronic and thermal Enthalpies -632.831140 Eh
Sum of electronic and thermal Free Energies -632.887011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0397 -2.2798 1.6454 4.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2441 -69.2822 -70.3302 6.3260 11.2543 -2.4311

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