GENERAL INFO

Title: 000235246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21NO
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: -1055.70497016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6337 0.1059 -0.8386 2.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4860 -140.0678 -142.5486 5.8964 1.9043 -4.4118

JOB |

Energies

Energy Value Units
SCF Done: -1055.70492036 Eh
Zero-point correction 0.378068 Eh
Thermal correction to Energy 0.399844 Eh
Thermal correction to Enthalpy 0.400788 Eh
Thermal correction to Gibbs Free Energy 0.325719 Eh
Sum of electronic and zero-point Energies -1055.326852 Eh
Sum of electronic and thermal Energies -1055.305077 Eh
Sum of electronic and thermal Enthalpies -1055.304133 Eh
Sum of electronic and thermal Free Energies -1055.379201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6846 -0.2605 -0.6186 2.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8309 -138.1822 -144.7790 5.0264 -3.4890 3.7274

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