GENERAL INFO

Title: 000019535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1249.03454379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4600 0.7405 2.5768 4.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8127 -167.8949 -169.7756 0.2489 -11.3709 0.3005

JOB |

Energies

Energy Value Units
SCF Done: -1249.03445950 Eh
Zero-point correction 0.492450 Eh
Thermal correction to Energy 0.522511 Eh
Thermal correction to Enthalpy 0.523455 Eh
Thermal correction to Gibbs Free Energy 0.425772 Eh
Sum of electronic and zero-point Energies -1248.542010 Eh
Sum of electronic and thermal Energies -1248.511948 Eh
Sum of electronic and thermal Enthalpies -1248.511004 Eh
Sum of electronic and thermal Free Energies -1248.608688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4890 2.5323 -0.7506 4.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7548 -167.2116 -170.3280 9.7170 -1.6581 1.7525

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