GENERAL INFO

Title: 000286458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178351
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: -628.020105490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1946 -1.6128 0.0011 6.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1044 -80.1790 -74.1305 15.8405 0.0047 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -628.020099319 Eh
Zero-point correction 0.166143 Eh
Thermal correction to Energy 0.177629 Eh
Thermal correction to Enthalpy 0.178573 Eh
Thermal correction to Gibbs Free Energy 0.128951 Eh
Sum of electronic and zero-point Energies -627.853956 Eh
Sum of electronic and thermal Energies -627.842471 Eh
Sum of electronic and thermal Enthalpies -627.841527 Eh
Sum of electronic and thermal Free Energies -627.891148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2337 -1.4549 -0.0011 6.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2769 -80.9999 -74.1306 -15.6689 0.0047 -0.0005

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