GENERAL INFO

Title: 000189606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 3
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: -553.074129913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8333 2.3868 0.0005 2.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0989 -70.2653 -65.6481 12.7243 0.0011 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -553.074127908 Eh
Zero-point correction 0.174649 Eh
Thermal correction to Energy 0.186619 Eh
Thermal correction to Enthalpy 0.187563 Eh
Thermal correction to Gibbs Free Energy 0.135456 Eh
Sum of electronic and zero-point Energies -552.899479 Eh
Sum of electronic and thermal Energies -552.887509 Eh
Sum of electronic and thermal Enthalpies -552.886565 Eh
Sum of electronic and thermal Free Energies -552.938672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8116 2.3943 -0.0002 2.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3190 -69.8511 -65.6481 -13.0078 0.0023 -0.0010

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