GENERAL INFO

Title: 000253620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155624
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: -1015.47471667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7387 -0.3289 1.1101 2.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9660 -138.2027 -130.8252 -1.5433 15.0234 -0.6685

JOB |

Energies

Energy Value Units
SCF Done: -1015.47468643 Eh
Zero-point correction 0.342477 Eh
Thermal correction to Energy 0.363548 Eh
Thermal correction to Enthalpy 0.364492 Eh
Thermal correction to Gibbs Free Energy 0.289625 Eh
Sum of electronic and zero-point Energies -1015.132209 Eh
Sum of electronic and thermal Energies -1015.111138 Eh
Sum of electronic and thermal Enthalpies -1015.110194 Eh
Sum of electronic and thermal Free Energies -1015.185062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8160 0.4394 0.8479 2.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1719 -137.7848 -132.8577 -5.4132 -13.6428 1.6518

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