GENERAL INFO

Title: 000275817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO
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: -937.905877169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3258 0.1576 -0.4273 0.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4392 -127.8263 -118.6288 -2.1479 7.1380 -4.0395

JOB |

Energies

Energy Value Units
SCF Done: -937.905753272 Eh
Zero-point correction 0.295204 Eh
Thermal correction to Energy 0.312394 Eh
Thermal correction to Enthalpy 0.313338 Eh
Thermal correction to Gibbs Free Energy 0.250535 Eh
Sum of electronic and zero-point Energies -937.610549 Eh
Sum of electronic and thermal Energies -937.593360 Eh
Sum of electronic and thermal Enthalpies -937.592416 Eh
Sum of electronic and thermal Free Energies -937.655219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4985 0.0301 0.2533 0.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9924 -128.1934 -125.6323 -0.3206 -7.2384 0.1983

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