GENERAL INFO

Title: 000282844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3
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: -743.392658871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3152 -7.3917 0.0008 8.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8192 -100.3257 -94.9229 -1.3148 0.0015 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -743.392633364 Eh
Zero-point correction 0.206563 Eh
Thermal correction to Energy 0.220604 Eh
Thermal correction to Enthalpy 0.221548 Eh
Thermal correction to Gibbs Free Energy 0.164483 Eh
Sum of electronic and zero-point Energies -743.186071 Eh
Sum of electronic and thermal Energies -743.172030 Eh
Sum of electronic and thermal Enthalpies -743.171085 Eh
Sum of electronic and thermal Free Energies -743.228151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6816 -7.2162 -0.0008 8.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1949 -100.5455 -94.9236 3.7524 0.0010 -0.0006

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