GENERAL INFO

Title: 000248898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO2
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: -1015.48644679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8476 -0.0134 -1.1702 1.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1692 -133.7245 -134.0726 -1.8081 -1.6206 4.5614

JOB |

Energies

Energy Value Units
SCF Done: -1015.48637604 Eh
Zero-point correction 0.343038 Eh
Thermal correction to Energy 0.363613 Eh
Thermal correction to Enthalpy 0.364558 Eh
Thermal correction to Gibbs Free Energy 0.292212 Eh
Sum of electronic and zero-point Energies -1015.143338 Eh
Sum of electronic and thermal Energies -1015.122763 Eh
Sum of electronic and thermal Enthalpies -1015.121818 Eh
Sum of electronic and thermal Free Energies -1015.194164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7300 -0.0897 1.2439 1.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6537 -130.2615 -136.1054 3.2431 0.7686 -3.6292

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