GENERAL INFO

Title: 000298650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO
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: -977.230459216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6968 -1.9805 2.8734 3.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1197 -112.3035 -146.3363 -9.9534 5.3962 1.0488

JOB |

Energies

Energy Value Units
SCF Done: -977.230435987 Eh
Zero-point correction 0.323517 Eh
Thermal correction to Energy 0.343030 Eh
Thermal correction to Enthalpy 0.343974 Eh
Thermal correction to Gibbs Free Energy 0.273955 Eh
Sum of electronic and zero-point Energies -976.906919 Eh
Sum of electronic and thermal Energies -976.887406 Eh
Sum of electronic and thermal Enthalpies -976.886462 Eh
Sum of electronic and thermal Free Energies -976.956481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9464 -1.4679 -3.1005 3.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4438 -115.2219 -146.1946 10.0156 6.6405 2.3951

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