GENERAL INFO

Title: 000251910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO3
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: -631.573804323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5045 0.1369 1.0007 2.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0679 -67.8095 -85.1649 2.4700 -2.1334 -3.5623

JOB |

Energies

Energy Value Units
SCF Done: -631.573770279 Eh
Zero-point correction 0.234853 Eh
Thermal correction to Energy 0.247417 Eh
Thermal correction to Enthalpy 0.248361 Eh
Thermal correction to Gibbs Free Energy 0.196463 Eh
Sum of electronic and zero-point Energies -631.338918 Eh
Sum of electronic and thermal Energies -631.326353 Eh
Sum of electronic and thermal Enthalpies -631.325409 Eh
Sum of electronic and thermal Free Energies -631.377307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5246 -0.1578 0.9457 2.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0078 -67.7959 -85.3792 2.7243 1.8492 3.2703

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