GENERAL INFO

Title: 000247888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO3
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: -666.074040154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4468 -4.2018 0.3690 6.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1617 -83.3369 -80.3480 3.4469 -1.5789 1.5937

JOB |

Energies

Energy Value Units
SCF Done: -666.074036701 Eh
Zero-point correction 0.172241 Eh
Thermal correction to Energy 0.184024 Eh
Thermal correction to Enthalpy 0.184968 Eh
Thermal correction to Gibbs Free Energy 0.133857 Eh
Sum of electronic and zero-point Energies -665.901795 Eh
Sum of electronic and thermal Energies -665.890013 Eh
Sum of electronic and thermal Enthalpies -665.889069 Eh
Sum of electronic and thermal Free Energies -665.940180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3731 -4.2641 0.5077 6.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4536 -83.4568 -80.5195 3.2924 -1.9418 1.9937

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