GENERAL INFO

Title: 000139850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -437.416705976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9446 -1.7341 0.0000 3.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0957 -51.9996 -54.8895 14.4234 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -437.416684510 Eh
Zero-point correction 0.122133 Eh
Thermal correction to Energy 0.129993 Eh
Thermal correction to Enthalpy 0.130938 Eh
Thermal correction to Gibbs Free Energy 0.089690 Eh
Sum of electronic and zero-point Energies -437.294552 Eh
Sum of electronic and thermal Energies -437.286691 Eh
Sum of electronic and thermal Enthalpies -437.285747 Eh
Sum of electronic and thermal Free Energies -437.326995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8698 1.8555 0.0000 3.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2289 -52.9631 -54.8895 14.2183 -0.0002 -0.0001

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