GENERAL INFO

Title: 000247043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO3
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: -819.383981677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4866 4.2395 1.5484 6.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7086 -97.3615 -106.7134 -12.5514 -5.4939 0.4745

JOB |

Energies

Energy Value Units
SCF Done: -819.383986504 Eh
Zero-point correction 0.216617 Eh
Thermal correction to Energy 0.231442 Eh
Thermal correction to Enthalpy 0.232386 Eh
Thermal correction to Gibbs Free Energy 0.174118 Eh
Sum of electronic and zero-point Energies -819.167370 Eh
Sum of electronic and thermal Energies -819.152545 Eh
Sum of electronic and thermal Enthalpies -819.151601 Eh
Sum of electronic and thermal Free Energies -819.209868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4190 -4.3051 1.5617 6.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1905 -97.4832 -107.0898 -12.1559 5.1820 0.2035

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