GENERAL INFO

Title: 000283222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19NO3
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: -1242.85207013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1318 -0.8741 -5.0491 5.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3111 -143.3052 -174.9202 1.0380 1.5141 -3.1010

JOB |

Energies

Energy Value Units
SCF Done: -1242.85206988 Eh
Zero-point correction 0.367545 Eh
Thermal correction to Energy 0.392764 Eh
Thermal correction to Enthalpy 0.393708 Eh
Thermal correction to Gibbs Free Energy 0.307147 Eh
Sum of electronic and zero-point Energies -1242.484525 Eh
Sum of electronic and thermal Energies -1242.459306 Eh
Sum of electronic and thermal Enthalpies -1242.458362 Eh
Sum of electronic and thermal Free Energies -1242.544922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.7794 5.0662 5.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2107 -143.2821 -175.3778 -0.3044 0.5024 2.6489

Report data Creative Commons License
This HTML file Creative Commons License