GENERAL INFO

Title: 000258338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161086
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: -632.815743365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1327 5.3710 0.0015 5.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8650 -87.7644 -78.3590 15.7700 -0.1977 -0.1164

JOB |

Energies

Energy Value Units
SCF Done: -632.815743504 Eh
Zero-point correction 0.254213 Eh
Thermal correction to Energy 0.269129 Eh
Thermal correction to Enthalpy 0.270073 Eh
Thermal correction to Gibbs Free Energy 0.209411 Eh
Sum of electronic and zero-point Energies -632.561531 Eh
Sum of electronic and thermal Energies -632.546615 Eh
Sum of electronic and thermal Enthalpies -632.545671 Eh
Sum of electronic and thermal Free Energies -632.606333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1588 -5.3654 -0.0260 5.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7117 -88.2721 -78.3576 15.6157 0.2879 0.0581

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