GENERAL INFO

Title: 000287790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO
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: -940.341832236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8476 -1.2232 -0.3637 1.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2711 -126.7685 -134.1675 -0.1468 -1.2656 6.7646

JOB |

Energies

Energy Value Units
SCF Done: -940.341705756 Eh
Zero-point correction 0.339820 Eh
Thermal correction to Energy 0.358654 Eh
Thermal correction to Enthalpy 0.359599 Eh
Thermal correction to Gibbs Free Energy 0.291351 Eh
Sum of electronic and zero-point Energies -940.001885 Eh
Sum of electronic and thermal Energies -939.983051 Eh
Sum of electronic and thermal Enthalpies -939.982107 Eh
Sum of electronic and thermal Free Energies -940.050355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8499 -1.1734 0.4988 1.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2930 -128.3841 -132.6564 0.1580 -1.1622 -7.3803

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