GENERAL INFO

Title: 000274323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO3
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: -592.322726571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8279 3.4211 1.5546 4.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4595 -68.5199 -70.6361 4.2982 -5.7824 2.5974

JOB |

Energies

Energy Value Units
SCF Done: -592.322735678 Eh
Zero-point correction 0.204616 Eh
Thermal correction to Energy 0.217968 Eh
Thermal correction to Enthalpy 0.218912 Eh
Thermal correction to Gibbs Free Energy 0.163129 Eh
Sum of electronic and zero-point Energies -592.118120 Eh
Sum of electronic and thermal Energies -592.104768 Eh
Sum of electronic and thermal Enthalpies -592.103824 Eh
Sum of electronic and thermal Free Energies -592.159607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0317 -3.4187 -1.2835 4.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5954 -68.7320 -71.0600 -4.8923 5.8706 2.7465

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