GENERAL INFO

Title: 000239115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H30N2O2
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: -1228.92062684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2722 -3.8838 -1.2536 4.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3697 -162.0024 -158.3741 -3.9338 1.2465 -1.0061

JOB |

Energies

Energy Value Units
SCF Done: -1228.92069460 Eh
Zero-point correction 0.490619 Eh
Thermal correction to Energy 0.520577 Eh
Thermal correction to Enthalpy 0.521521 Eh
Thermal correction to Gibbs Free Energy 0.427432 Eh
Sum of electronic and zero-point Energies -1228.430076 Eh
Sum of electronic and thermal Energies -1228.400117 Eh
Sum of electronic and thermal Enthalpies -1228.399173 Eh
Sum of electronic and thermal Free Energies -1228.493262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2016 -4.0259 0.6935 4.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1692 -162.1232 -158.2217 2.9108 1.1160 0.3320

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