GENERAL INFO

Title: 000243062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148005
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: -743.334014844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1280 -0.1118 0.9369 2.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6271 -96.1171 -100.2821 4.4221 -8.1322 2.1949

JOB |

Energies

Energy Value Units
SCF Done: -743.334010247 Eh
Zero-point correction 0.202997 Eh
Thermal correction to Energy 0.218430 Eh
Thermal correction to Enthalpy 0.219374 Eh
Thermal correction to Gibbs Free Energy 0.158801 Eh
Sum of electronic and zero-point Energies -743.131013 Eh
Sum of electronic and thermal Energies -743.115580 Eh
Sum of electronic and thermal Enthalpies -743.114636 Eh
Sum of electronic and thermal Free Energies -743.175209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1532 -0.8193 0.3319 2.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6074 -100.4105 -95.1403 9.9545 0.4342 0.3238

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