GENERAL INFO

Title: 000268043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164719
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: -1015.50426644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6261 -1.1684 -0.1934 3.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7499 -136.1660 -140.7550 1.9555 -0.0801 -10.0288

JOB |

Energies

Energy Value Units
SCF Done: -1015.50423187 Eh
Zero-point correction 0.345865 Eh
Thermal correction to Energy 0.365554 Eh
Thermal correction to Enthalpy 0.366498 Eh
Thermal correction to Gibbs Free Energy 0.297158 Eh
Sum of electronic and zero-point Energies -1015.158367 Eh
Sum of electronic and thermal Energies -1015.138678 Eh
Sum of electronic and thermal Enthalpies -1015.137734 Eh
Sum of electronic and thermal Free Energies -1015.207074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6324 -1.1465 0.2161 3.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7332 -133.4498 -143.5568 -1.3569 -1.2288 9.0545

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