GENERAL INFO

Title: 000118778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 3 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: -1393.03907796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0542 -0.0034 -0.4761 0.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9846 -189.5527 -184.1677 -0.0574 -6.6964 0.0409

JOB |

Energies

Energy Value Units
SCF Done: -1393.03906286 Eh
Zero-point correction 0.448383 Eh
Thermal correction to Energy 0.476909 Eh
Thermal correction to Enthalpy 0.477853 Eh
Thermal correction to Gibbs Free Energy 0.386505 Eh
Sum of electronic and zero-point Energies -1392.590679 Eh
Sum of electronic and thermal Energies -1392.562154 Eh
Sum of electronic and thermal Enthalpies -1392.561210 Eh
Sum of electronic and thermal Free Energies -1392.652557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0503 -0.0010 0.4765 0.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0616 -189.5529 -184.0580 -0.0178 7.1183 -0.0117

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