GENERAL INFO

Title: 000293679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190353
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: -632.783089178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8714 -0.4928 2.4342 3.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2017 -85.2213 -78.3310 -12.7430 -8.5676 -1.7828

JOB |

Energies

Energy Value Units
SCF Done: -632.783054876 Eh
Zero-point correction 0.250546 Eh
Thermal correction to Energy 0.267347 Eh
Thermal correction to Enthalpy 0.268292 Eh
Thermal correction to Gibbs Free Energy 0.204689 Eh
Sum of electronic and zero-point Energies -632.532509 Eh
Sum of electronic and thermal Energies -632.515707 Eh
Sum of electronic and thermal Enthalpies -632.514763 Eh
Sum of electronic and thermal Free Energies -632.578365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9400 0.1968 -2.4223 3.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3535 -85.9938 -76.9573 14.3662 -5.1640 -0.5396

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