GENERAL INFO

Title: 000025919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17269
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: -437.433201118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2024 -2.3724 -0.7899 5.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1142 -54.5607 -49.5489 5.9986 2.5132 -2.2561

JOB |

Energies

Energy Value Units
SCF Done: -437.433184497 Eh
Zero-point correction 0.118184 Eh
Thermal correction to Energy 0.127308 Eh
Thermal correction to Enthalpy 0.128252 Eh
Thermal correction to Gibbs Free Energy 0.082392 Eh
Sum of electronic and zero-point Energies -437.315000 Eh
Sum of electronic and thermal Energies -437.305876 Eh
Sum of electronic and thermal Enthalpies -437.304932 Eh
Sum of electronic and thermal Free Energies -437.350793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2125 -2.4521 0.3652 5.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3873 -54.8965 -49.0639 -6.5827 0.9548 1.4504

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