GENERAL INFO

Title: 000101283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 4
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: -932.653366589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3068 -0.5781 -0.5783 4.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9523 -111.4404 -114.1815 -1.1442 9.6219 -3.5671

JOB |

Energies

Energy Value Units
SCF Done: -932.653369583 Eh
Zero-point correction 0.226389 Eh
Thermal correction to Energy 0.242215 Eh
Thermal correction to Enthalpy 0.243159 Eh
Thermal correction to Gibbs Free Energy 0.181036 Eh
Sum of electronic and zero-point Energies -932.426980 Eh
Sum of electronic and thermal Energies -932.411155 Eh
Sum of electronic and thermal Enthalpies -932.410211 Eh
Sum of electronic and thermal Free Energies -932.472334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2976 0.1256 -0.8557 4.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6290 -109.0007 -116.8478 -6.6476 -7.1216 -0.2798

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