GENERAL INFO

Title: 000040155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1244.64910975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7814 -3.0958 -1.7497 3.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7884 -97.9919 -165.2736 -0.4970 -2.1814 6.5494

JOB |

Energies

Energy Value Units
SCF Done: -1244.64910405 Eh
Zero-point correction 0.419019 Eh
Thermal correction to Energy 0.445937 Eh
Thermal correction to Enthalpy 0.446882 Eh
Thermal correction to Gibbs Free Energy 0.360806 Eh
Sum of electronic and zero-point Energies -1244.230085 Eh
Sum of electronic and thermal Energies -1244.203167 Eh
Sum of electronic and thermal Enthalpies -1244.202223 Eh
Sum of electronic and thermal Free Energies -1244.288298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6293 -3.3796 0.8942 3.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8935 -97.2004 -166.1571 0.8161 -1.9579 -2.0012

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