GENERAL INFO

Title: 000180745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1130.03382859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8879 -3.1585 -0.2220 8.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9998 -142.7018 -144.8899 -8.1650 2.9830 -6.4729

JOB |

Energies

Energy Value Units
SCF Done: -1130.03383526 Eh
Zero-point correction 0.386667 Eh
Thermal correction to Energy 0.411481 Eh
Thermal correction to Enthalpy 0.412425 Eh
Thermal correction to Gibbs Free Energy 0.331782 Eh
Sum of electronic and zero-point Energies -1129.647168 Eh
Sum of electronic and thermal Energies -1129.622354 Eh
Sum of electronic and thermal Enthalpies -1129.621410 Eh
Sum of electronic and thermal Free Energies -1129.702053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2064 2.1475 0.5347 8.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9579 -142.9285 -142.2847 -8.9102 -2.8669 6.9562

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