GENERAL INFO

Title: 000268191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3
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: -782.539273982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0291 -2.5396 -2.1221 3.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4787 -99.2415 -96.3878 -11.5628 5.8539 -9.3740

JOB |

Energies

Energy Value Units
SCF Done: -782.539296671 Eh
Zero-point correction 0.234052 Eh
Thermal correction to Energy 0.248132 Eh
Thermal correction to Enthalpy 0.249076 Eh
Thermal correction to Gibbs Free Energy 0.192889 Eh
Sum of electronic and zero-point Energies -782.305245 Eh
Sum of electronic and thermal Energies -782.291165 Eh
Sum of electronic and thermal Enthalpies -782.290221 Eh
Sum of electronic and thermal Free Energies -782.346408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 -2.3178 2.3624 3.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6908 -96.8562 -98.8258 12.1090 4.6401 9.4937

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