GENERAL INFO

Title: 000230587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140683
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: -743.381257241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2801 -0.2317 -0.0012 1.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5615 -79.2739 -95.0020 0.7239 0.0027 1.1229

JOB |

Energies

Energy Value Units
SCF Done: -743.381276422 Eh
Zero-point correction 0.205746 Eh
Thermal correction to Energy 0.219719 Eh
Thermal correction to Enthalpy 0.220663 Eh
Thermal correction to Gibbs Free Energy 0.164015 Eh
Sum of electronic and zero-point Energies -743.175530 Eh
Sum of electronic and thermal Energies -743.161558 Eh
Sum of electronic and thermal Enthalpies -743.160613 Eh
Sum of electronic and thermal Free Energies -743.217261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2755 -0.2556 0.0139 1.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7716 -79.1530 -95.0842 0.6184 0.0363 0.0045

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