GENERAL INFO

Title: 000005154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1124.50403595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4969 2.8886 0.4479 3.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6485 -107.8004 -141.0916 -2.2956 -0.6981 0.7769

JOB |

Energies

Energy Value Units
SCF Done: -1124.50403762 Eh
Zero-point correction 0.294516 Eh
Thermal correction to Energy 0.313437 Eh
Thermal correction to Enthalpy 0.314381 Eh
Thermal correction to Gibbs Free Energy 0.247404 Eh
Sum of electronic and zero-point Energies -1124.209522 Eh
Sum of electronic and thermal Energies -1124.190600 Eh
Sum of electronic and thermal Enthalpies -1124.189656 Eh
Sum of electronic and thermal Free Energies -1124.256634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5541 -2.4706 0.8004 3.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6064 -108.4034 -140.8693 -1.9448 1.1388 -2.4707

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