GENERAL INFO

Title: 000227941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO3
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: -632.812150167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1790 1.5843 2.2186 2.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7431 -73.2987 -84.3702 0.4230 0.4923 -8.7559

JOB |

Energies

Energy Value Units
SCF Done: -632.812152618 Eh
Zero-point correction 0.252883 Eh
Thermal correction to Energy 0.268166 Eh
Thermal correction to Enthalpy 0.269110 Eh
Thermal correction to Gibbs Free Energy 0.208309 Eh
Sum of electronic and zero-point Energies -632.559270 Eh
Sum of electronic and thermal Energies -632.543987 Eh
Sum of electronic and thermal Enthalpies -632.543042 Eh
Sum of electronic and thermal Free Energies -632.603844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1053 -1.6113 -2.2042 2.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6010 -73.6227 -84.3437 -0.9413 0.2267 -8.9685

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