GENERAL INFO

Title: 000268235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO3
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: -551.870301735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 5.6284 0.0011 5.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6009 -60.0593 -61.2057 -0.0026 -10.6135 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -551.870305010 Eh
Zero-point correction 0.155037 Eh
Thermal correction to Energy 0.165840 Eh
Thermal correction to Enthalpy 0.166784 Eh
Thermal correction to Gibbs Free Energy 0.118358 Eh
Sum of electronic and zero-point Energies -551.715268 Eh
Sum of electronic and thermal Energies -551.704465 Eh
Sum of electronic and thermal Enthalpies -551.703521 Eh
Sum of electronic and thermal Free Energies -551.751947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 5.6284 -0.0015 5.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8535 -59.8624 -60.9531 0.0022 -10.4497 0.0016

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