GENERAL INFO

Title: 000047598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 1 O 4
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: -1321.61359930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7679 -1.1169 -5.1096 5.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0371 -181.9809 -172.4603 -8.6729 11.2523 -4.8645

JOB |

Energies

Energy Value Units
SCF Done: -1321.61356492 Eh
Zero-point correction 0.440538 Eh
Thermal correction to Energy 0.468717 Eh
Thermal correction to Enthalpy 0.469661 Eh
Thermal correction to Gibbs Free Energy 0.370856 Eh
Sum of electronic and zero-point Energies -1321.173027 Eh
Sum of electronic and thermal Energies -1321.144848 Eh
Sum of electronic and thermal Enthalpies -1321.143904 Eh
Sum of electronic and thermal Free Energies -1321.242709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7518 1.1786 -5.0980 5.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5359 -181.0610 -171.8905 -10.0720 -11.1291 5.2517

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