GENERAL INFO

Title: 000295627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186912
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: -743.340242984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5594 0.7330 0.5788 2.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2718 -95.2786 -95.4249 -9.3289 -7.0759 -0.4953

JOB |

Energies

Energy Value Units
SCF Done: -743.340277547 Eh
Zero-point correction 0.204110 Eh
Thermal correction to Energy 0.218530 Eh
Thermal correction to Enthalpy 0.219475 Eh
Thermal correction to Gibbs Free Energy 0.162245 Eh
Sum of electronic and zero-point Energies -743.136167 Eh
Sum of electronic and thermal Energies -743.121747 Eh
Sum of electronic and thermal Enthalpies -743.120803 Eh
Sum of electronic and thermal Free Energies -743.178033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6015 0.8083 0.0076 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4312 -94.3530 -94.8940 -12.7320 0.0080 -0.0316

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