GENERAL INFO

Title: 000095858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 2
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: -438.724111505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.5263 1.4391 3.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2889 -52.4434 -50.8187 -0.0001 0.0008 0.4685

JOB |

Energies

Energy Value Units
SCF Done: -438.724109866 Eh
Zero-point correction 0.146124 Eh
Thermal correction to Energy 0.154530 Eh
Thermal correction to Enthalpy 0.155474 Eh
Thermal correction to Gibbs Free Energy 0.112957 Eh
Sum of electronic and zero-point Energies -438.577986 Eh
Sum of electronic and thermal Energies -438.569580 Eh
Sum of electronic and thermal Enthalpies -438.568636 Eh
Sum of electronic and thermal Free Energies -438.611153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.5219 -1.4499 3.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2889 -52.8297 -50.7642 0.0005 -0.0001 -0.4473

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