GENERAL INFO

Title: 000027244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 3
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: -782.623957284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2473 0.8284 1.1894 1.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8726 -101.7352 -102.6600 -0.4009 4.3857 5.1540

JOB |

Energies

Energy Value Units
SCF Done: -782.623922574 Eh
Zero-point correction 0.234577 Eh
Thermal correction to Energy 0.249948 Eh
Thermal correction to Enthalpy 0.250892 Eh
Thermal correction to Gibbs Free Energy 0.190169 Eh
Sum of electronic and zero-point Energies -782.389345 Eh
Sum of electronic and thermal Energies -782.373975 Eh
Sum of electronic and thermal Enthalpies -782.373031 Eh
Sum of electronic and thermal Free Energies -782.433754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4230 -1.0162 -0.9750 1.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6095 -99.3638 -103.9703 -2.1233 -5.0898 5.2434

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