GENERAL INFO

Title: 000053408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 2 O 5
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: -1415.09249085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4310 -1.9619 1.2767 4.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8881 -153.3849 -177.7314 -3.6222 10.5170 -2.0799

JOB |

Energies

Energy Value Units
SCF Done: -1415.09243004 Eh
Zero-point correction 0.478102 Eh
Thermal correction to Energy 0.507111 Eh
Thermal correction to Enthalpy 0.508055 Eh
Thermal correction to Gibbs Free Energy 0.415624 Eh
Sum of electronic and zero-point Energies -1414.614328 Eh
Sum of electronic and thermal Energies -1414.585319 Eh
Sum of electronic and thermal Enthalpies -1414.584375 Eh
Sum of electronic and thermal Free Energies -1414.676806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7570 1.0461 1.4278 4.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2071 -154.0583 -177.2583 3.8130 -10.3915 6.6951

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