GENERAL INFO

Title: 000296745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO2
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: -1014.33027750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9431 -0.7793 -0.9833 4.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7402 -137.4771 -145.8047 -5.6229 -9.0353 4.5113

JOB |

Energies

Energy Value Units
SCF Done: -1014.33026758 Eh
Zero-point correction 0.321373 Eh
Thermal correction to Energy 0.341608 Eh
Thermal correction to Enthalpy 0.342552 Eh
Thermal correction to Gibbs Free Energy 0.268505 Eh
Sum of electronic and zero-point Energies -1014.008894 Eh
Sum of electronic and thermal Energies -1013.988660 Eh
Sum of electronic and thermal Enthalpies -1013.987715 Eh
Sum of electronic and thermal Free Energies -1014.061762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9639 1.1783 -0.1441 4.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4194 -136.6964 -146.1341 -10.7280 2.3111 4.0886

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