GENERAL INFO

Title: 000220100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO3
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: -627.876430655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7633 0.7332 0.5824 6.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1639 -70.0582 -78.1751 -6.3528 0.6847 1.1437

JOB |

Energies

Energy Value Units
SCF Done: -627.876413562 Eh
Zero-point correction 0.163412 Eh
Thermal correction to Energy 0.174684 Eh
Thermal correction to Enthalpy 0.175629 Eh
Thermal correction to Gibbs Free Energy 0.124977 Eh
Sum of electronic and zero-point Energies -627.713001 Eh
Sum of electronic and thermal Energies -627.701729 Eh
Sum of electronic and thermal Enthalpies -627.700785 Eh
Sum of electronic and thermal Free Energies -627.751437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7960 -0.6614 -0.0004 6.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9332 -70.1593 -78.2107 -6.6497 0.0248 0.0196

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