GENERAL INFO

Title: 000216370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N2O
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: -1149.04302379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4174 0.3998 -1.1886 3.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1188 -152.4181 -158.5581 -9.4072 -0.8740 4.9399

JOB |

Energies

Energy Value Units
SCF Done: -1149.04301962 Eh
Zero-point correction 0.399873 Eh
Thermal correction to Energy 0.423376 Eh
Thermal correction to Enthalpy 0.424321 Eh
Thermal correction to Gibbs Free Energy 0.345639 Eh
Sum of electronic and zero-point Energies -1148.643147 Eh
Sum of electronic and thermal Energies -1148.619643 Eh
Sum of electronic and thermal Enthalpies -1148.618699 Eh
Sum of electronic and thermal Free Energies -1148.697381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4637 0.0533 1.1199 3.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0935 -150.4816 -158.5197 10.2636 -0.1029 -4.9070

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