GENERAL INFO

Title: 000289090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183681
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: -1015.45305896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6580 1.4944 0.8641 3.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3532 -126.3640 -142.4719 -2.1527 -0.5507 1.3415

JOB |

Energies

Energy Value Units
SCF Done: -1015.45302818 Eh
Zero-point correction 0.339562 Eh
Thermal correction to Energy 0.361445 Eh
Thermal correction to Enthalpy 0.362390 Eh
Thermal correction to Gibbs Free Energy 0.284817 Eh
Sum of electronic and zero-point Energies -1015.113466 Eh
Sum of electronic and thermal Energies -1015.091583 Eh
Sum of electronic and thermal Enthalpies -1015.090639 Eh
Sum of electronic and thermal Free Energies -1015.168211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6024 1.6217 -0.8009 3.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4580 -126.5776 -142.4489 2.0337 -0.2976 -0.8195

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