GENERAL INFO

Title: 000082306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1303.15978686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 -3.8196 -0.0457 3.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8359 -169.3153 -146.8375 -0.0628 5.3923 -0.3777

JOB |

Energies

Energy Value Units
SCF Done: -1303.15984710 Eh
Zero-point correction 0.485432 Eh
Thermal correction to Energy 0.516817 Eh
Thermal correction to Enthalpy 0.517761 Eh
Thermal correction to Gibbs Free Energy 0.419547 Eh
Sum of electronic and zero-point Energies -1302.674415 Eh
Sum of electronic and thermal Energies -1302.643030 Eh
Sum of electronic and thermal Enthalpies -1302.642086 Eh
Sum of electronic and thermal Free Energies -1302.740300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -3.8178 0.1255 3.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2867 -170.4274 -147.4112 0.1923 6.1239 0.8507

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