GENERAL INFO

Title: 000097679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1084.87606385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1847 1.2226 -0.0013 1.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5371 -127.2442 -139.7206 -2.8797 0.0167 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1084.87606348 Eh
Zero-point correction 0.252612 Eh
Thermal correction to Energy 0.268415 Eh
Thermal correction to Enthalpy 0.269359 Eh
Thermal correction to Gibbs Free Energy 0.209183 Eh
Sum of electronic and zero-point Energies -1084.623452 Eh
Sum of electronic and thermal Energies -1084.607649 Eh
Sum of electronic and thermal Enthalpies -1084.606704 Eh
Sum of electronic and thermal Free Energies -1084.666880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1830 1.2242 0.0013 1.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5187 -127.1610 -139.7206 2.7982 0.0169 -0.0016

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