GENERAL INFO

Title: 000037834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1130.49277432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7557 3.2467 1.7438 11.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2677 -83.2232 -141.4578 25.4857 -2.6959 -3.0654

JOB |

Energies

Energy Value Units
SCF Done: -1130.49286517 Eh
Zero-point correction 0.405757 Eh
Thermal correction to Energy 0.428838 Eh
Thermal correction to Enthalpy 0.429782 Eh
Thermal correction to Gibbs Free Energy 0.355564 Eh
Sum of electronic and zero-point Energies -1130.087109 Eh
Sum of electronic and thermal Energies -1130.064028 Eh
Sum of electronic and thermal Enthalpies -1130.063083 Eh
Sum of electronic and thermal Free Energies -1130.137301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9736 -3.1804 -1.2452 11.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6735 -81.5759 -142.1083 -25.0659 2.4388 0.1222

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