GENERAL INFO

Title: 000142976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 2 O 2
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: -1187.32736175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0005 7.1558 7.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7020 -148.2777 -176.0044 6.3996 0.0052 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1187.32735817 Eh
Zero-point correction 0.422708 Eh
Thermal correction to Energy 0.447157 Eh
Thermal correction to Enthalpy 0.448101 Eh
Thermal correction to Gibbs Free Energy 0.366332 Eh
Sum of electronic and zero-point Energies -1186.904650 Eh
Sum of electronic and thermal Energies -1186.880201 Eh
Sum of electronic and thermal Enthalpies -1186.879257 Eh
Sum of electronic and thermal Free Energies -1186.961026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0004 -7.1555 7.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9955 -148.9868 -175.8135 -5.1524 0.0053 0.0008

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