GENERAL INFO

Title: 000255661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3
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: -629.213013277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3497 0.3056 0.0044 2.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3877 -70.4257 -76.5991 14.5424 0.0086 0.0125

JOB |

Energies

Energy Value Units
SCF Done: -629.213038929 Eh
Zero-point correction 0.186823 Eh
Thermal correction to Energy 0.200463 Eh
Thermal correction to Enthalpy 0.201407 Eh
Thermal correction to Gibbs Free Energy 0.144443 Eh
Sum of electronic and zero-point Energies -629.026216 Eh
Sum of electronic and thermal Energies -629.012576 Eh
Sum of electronic and thermal Enthalpies -629.011632 Eh
Sum of electronic and thermal Free Energies -629.068596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3337 0.4103 0.0048 2.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5728 -71.7652 -76.5993 15.2219 0.0126 0.0102

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