GENERAL INFO

Title: 000069087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 1
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: -993.295752508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 -3.8720 -0.0093 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1563 -126.5184 -150.3602 -0.0004 0.2243 -0.0134

JOB |

Energies

Energy Value Units
SCF Done: -993.295752500 Eh
Zero-point correction 0.313665 Eh
Thermal correction to Energy 0.332606 Eh
Thermal correction to Enthalpy 0.333550 Eh
Thermal correction to Gibbs Free Energy 0.264439 Eh
Sum of electronic and zero-point Energies -992.982087 Eh
Sum of electronic and thermal Energies -992.963147 Eh
Sum of electronic and thermal Enthalpies -992.962202 Eh
Sum of electronic and thermal Free Energies -993.031314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 3.8720 -0.0086 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1549 -126.3689 -150.3617 -0.0015 0.0355 0.0171

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