GENERAL INFO

Title: 000067241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1013.14370767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9036 -3.0671 2.0582 4.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9979 -133.5568 -139.3957 4.2051 8.6591 7.0760

JOB |

Energies

Energy Value Units
SCF Done: -1013.14373486 Eh
Zero-point correction 0.300293 Eh
Thermal correction to Energy 0.319069 Eh
Thermal correction to Enthalpy 0.320013 Eh
Thermal correction to Gibbs Free Energy 0.251854 Eh
Sum of electronic and zero-point Energies -1012.843442 Eh
Sum of electronic and thermal Energies -1012.824666 Eh
Sum of electronic and thermal Enthalpies -1012.823722 Eh
Sum of electronic and thermal Free Energies -1012.891881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9623 3.1029 1.9462 4.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1756 -133.7452 -138.8688 4.3663 -8.5905 -7.2803

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