GENERAL INFO

Title: 000213075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO3
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: -633.982934712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1502 -0.3400 -1.3636 2.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3099 -91.7359 -79.7990 -6.4888 7.6412 4.3601

JOB |

Energies

Energy Value Units
SCF Done: -633.982921818 Eh
Zero-point correction 0.276459 Eh
Thermal correction to Energy 0.292884 Eh
Thermal correction to Enthalpy 0.293828 Eh
Thermal correction to Gibbs Free Energy 0.231512 Eh
Sum of electronic and zero-point Energies -633.706463 Eh
Sum of electronic and thermal Energies -633.690038 Eh
Sum of electronic and thermal Enthalpies -633.689093 Eh
Sum of electronic and thermal Free Energies -633.751410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2987 -0.0516 -1.1446 2.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0547 -91.1370 -80.4426 -9.3416 -5.5912 -2.9827

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