GENERAL INFO

Title: 000271807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171779
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: -1112.21773613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1925 -4.5225 -3.7679 6.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6431 -170.7881 -144.4841 0.5139 2.4996 -0.9357

JOB |

Energies

Energy Value Units
SCF Done: -1112.21776634 Eh
Zero-point correction 0.419722 Eh
Thermal correction to Energy 0.442622 Eh
Thermal correction to Enthalpy 0.443567 Eh
Thermal correction to Gibbs Free Energy 0.367116 Eh
Sum of electronic and zero-point Energies -1111.798044 Eh
Sum of electronic and thermal Energies -1111.775144 Eh
Sum of electronic and thermal Enthalpies -1111.774200 Eh
Sum of electronic and thermal Free Energies -1111.850651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4974 4.9666 3.7340 6.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1043 -169.5989 -144.3521 -4.3776 -2.1220 -0.0943

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