GENERAL INFO

Title: 000021062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14592
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: -1013.14693373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2479 0.5765 0.0347 2.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4584 -132.8536 -138.3110 15.3219 4.0683 2.3439

JOB |

Energies

Energy Value Units
SCF Done: -1013.14688606 Eh
Zero-point correction 0.299808 Eh
Thermal correction to Energy 0.318471 Eh
Thermal correction to Enthalpy 0.319416 Eh
Thermal correction to Gibbs Free Energy 0.252675 Eh
Sum of electronic and zero-point Energies -1012.847078 Eh
Sum of electronic and thermal Energies -1012.828415 Eh
Sum of electronic and thermal Enthalpies -1012.827470 Eh
Sum of electronic and thermal Free Energies -1012.894211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2132 -0.6972 0.0015 2.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7583 -133.9155 -139.0401 -15.1675 -0.5753 0.6044

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