GENERAL INFO

Title: 000110949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 2 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: -1375.67238716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1431 -1.3904 -0.0473 3.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9223 -182.2232 -175.5418 21.0076 0.1477 -0.3523

JOB |

Energies

Energy Value Units
SCF Done: -1375.67238072 Eh
Zero-point correction 0.430380 Eh
Thermal correction to Energy 0.460011 Eh
Thermal correction to Enthalpy 0.460955 Eh
Thermal correction to Gibbs Free Energy 0.365245 Eh
Sum of electronic and zero-point Energies -1375.242001 Eh
Sum of electronic and thermal Energies -1375.212370 Eh
Sum of electronic and thermal Enthalpies -1375.211426 Eh
Sum of electronic and thermal Free Energies -1375.307136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1363 1.4062 0.0184 3.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5171 -182.4243 -175.5378 -21.1251 -0.0928 -0.2072

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