GENERAL INFO

Title: 000274539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO5
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: -1358.67618727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3534 -0.6300 0.7489 2.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4009 -165.6547 -169.6780 -4.0069 -3.9260 5.5737

JOB |

Energies

Energy Value Units
SCF Done: -1358.67617413 Eh
Zero-point correction 0.439019 Eh
Thermal correction to Energy 0.466148 Eh
Thermal correction to Enthalpy 0.467092 Eh
Thermal correction to Gibbs Free Energy 0.380161 Eh
Sum of electronic and zero-point Energies -1358.237155 Eh
Sum of electronic and thermal Energies -1358.210027 Eh
Sum of electronic and thermal Enthalpies -1358.209082 Eh
Sum of electronic and thermal Free Energies -1358.296013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4450 -0.0230 0.7204 2.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7102 -168.1949 -168.8528 -1.6405 -5.7985 4.3628

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