GENERAL INFO

Title: 000268492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13NO2
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: -973.885750026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0374 -1.1220 -0.7247 1.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5498 -110.6400 -142.5758 4.6256 -6.1085 -3.7433

JOB |

Energies

Energy Value Units
SCF Done: -973.885734268 Eh
Zero-point correction 0.271671 Eh
Thermal correction to Energy 0.289130 Eh
Thermal correction to Enthalpy 0.290074 Eh
Thermal correction to Gibbs Free Energy 0.225057 Eh
Sum of electronic and zero-point Energies -973.614063 Eh
Sum of electronic and thermal Energies -973.596604 Eh
Sum of electronic and thermal Enthalpies -973.595660 Eh
Sum of electronic and thermal Free Energies -973.660677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 0.8683 -1.0156 1.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5777 -111.3539 -141.8495 6.2452 4.7807 -5.5582

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