GENERAL INFO

Title: 000021026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -550.594405862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4593 -0.2437 -0.0018 6.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7082 -53.3116 -64.9181 5.8781 -0.0050 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -550.594427243 Eh
Zero-point correction 0.130678 Eh
Thermal correction to Energy 0.139457 Eh
Thermal correction to Enthalpy 0.140402 Eh
Thermal correction to Gibbs Free Energy 0.097024 Eh
Sum of electronic and zero-point Energies -550.463750 Eh
Sum of electronic and thermal Energies -550.454970 Eh
Sum of electronic and thermal Enthalpies -550.454026 Eh
Sum of electronic and thermal Free Energies -550.497403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4603 0.2152 0.0018 6.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9825 -54.2164 -64.9182 -6.8227 -0.0046 -0.0051

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