GENERAL INFO

Title: 000207599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 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: -941.534966309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6572 -2.6612 2.7332 5.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0023 -143.1911 -124.8334 -12.9558 10.1042 1.3749

JOB |

Energies

Energy Value Units
SCF Done: -941.534973485 Eh
Zero-point correction 0.359774 Eh
Thermal correction to Energy 0.380920 Eh
Thermal correction to Enthalpy 0.381864 Eh
Thermal correction to Gibbs Free Energy 0.307691 Eh
Sum of electronic and zero-point Energies -941.175199 Eh
Sum of electronic and thermal Energies -941.154054 Eh
Sum of electronic and thermal Enthalpies -941.153110 Eh
Sum of electronic and thermal Free Energies -941.227282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6330 -3.2020 2.1166 5.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8672 -124.5657 -143.0604 11.8442 -9.8248 4.2412

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