GENERAL INFO

Title: 000054732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 11 N 1 O 2
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: -1124.92427822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1223 -0.4244 -0.0001 7.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0972 -124.7840 -159.1409 0.1612 -0.0009 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1124.92428184 Eh
Zero-point correction 0.276122 Eh
Thermal correction to Energy 0.292508 Eh
Thermal correction to Enthalpy 0.293452 Eh
Thermal correction to Gibbs Free Energy 0.233539 Eh
Sum of electronic and zero-point Energies -1124.648160 Eh
Sum of electronic and thermal Energies -1124.631774 Eh
Sum of electronic and thermal Enthalpies -1124.630830 Eh
Sum of electronic and thermal Free Energies -1124.690743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1108 0.5874 0.0001 7.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8822 -124.8146 -159.1410 -1.1272 0.0011 -0.0034

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