GENERAL INFO

Title: 000249255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153472
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: -1014.32777945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8322 -3.0020 1.6198 3.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4799 -139.6372 -134.3313 2.3582 3.4498 2.0311

JOB |

Energies

Energy Value Units
SCF Done: -1014.32780794 Eh
Zero-point correction 0.320579 Eh
Thermal correction to Energy 0.339701 Eh
Thermal correction to Enthalpy 0.340645 Eh
Thermal correction to Gibbs Free Energy 0.272675 Eh
Sum of electronic and zero-point Energies -1014.007229 Eh
Sum of electronic and thermal Energies -1013.988107 Eh
Sum of electronic and thermal Enthalpies -1013.987162 Eh
Sum of electronic and thermal Free Energies -1014.055133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8137 3.2116 -1.1813 3.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1157 -140.0078 -134.1572 -1.4720 -3.4244 1.3129

Report data Creative Commons License
This HTML file Creative Commons License