GENERAL INFO

Title: 000285059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O
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: -1112.24904102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5667 2.1875 1.5476 5.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2255 -158.2471 -163.4724 -1.0363 -0.2792 3.5519

JOB |

Energies

Energy Value Units
SCF Done: -1112.24902294 Eh
Zero-point correction 0.420348 Eh
Thermal correction to Energy 0.444123 Eh
Thermal correction to Enthalpy 0.445068 Eh
Thermal correction to Gibbs Free Energy 0.364675 Eh
Sum of electronic and zero-point Energies -1111.828675 Eh
Sum of electronic and thermal Energies -1111.804900 Eh
Sum of electronic and thermal Enthalpies -1111.803955 Eh
Sum of electronic and thermal Free Energies -1111.884348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0019 1.6592 -0.5130 5.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0259 -153.1901 -165.1581 7.9812 2.1666 1.0329

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