GENERAL INFO

Title: 000274971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO3
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: -1089.42644497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2153 -1.7961 -0.6149 3.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3830 -142.5470 -146.1430 -4.8984 2.0798 0.4970

JOB |

Energies

Energy Value Units
SCF Done: -1089.42642707 Eh
Zero-point correction 0.325809 Eh
Thermal correction to Energy 0.345617 Eh
Thermal correction to Enthalpy 0.346561 Eh
Thermal correction to Gibbs Free Energy 0.274893 Eh
Sum of electronic and zero-point Energies -1089.100618 Eh
Sum of electronic and thermal Energies -1089.080810 Eh
Sum of electronic and thermal Enthalpies -1089.079866 Eh
Sum of electronic and thermal Free Energies -1089.151534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2216 -1.5687 -1.0496 3.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1644 -142.9601 -145.5407 -5.2599 0.4226 1.5354

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