GENERAL INFO

Title: 000241261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147068
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: -977.193952525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2268 -0.4660 -0.4026 1.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1383 -132.8762 -124.9136 1.5905 -1.7662 1.8829

JOB |

Energies

Energy Value Units
SCF Done: -977.193921548 Eh
Zero-point correction 0.322267 Eh
Thermal correction to Energy 0.341522 Eh
Thermal correction to Enthalpy 0.342467 Eh
Thermal correction to Gibbs Free Energy 0.274647 Eh
Sum of electronic and zero-point Energies -976.871655 Eh
Sum of electronic and thermal Energies -976.852399 Eh
Sum of electronic and thermal Enthalpies -976.851455 Eh
Sum of electronic and thermal Free Energies -976.919274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2236 -0.5065 0.3602 1.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8495 -132.9387 -125.0688 -1.4356 -1.8991 -2.0769

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