GENERAL INFO

Title: 000089421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1131.24839263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4181 -0.3814 -3.1340 3.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4607 -126.2546 -148.5898 -5.3486 -9.9986 8.2320

JOB |

Energies

Energy Value Units
SCF Done: -1131.24838673 Eh
Zero-point correction 0.409937 Eh
Thermal correction to Energy 0.435119 Eh
Thermal correction to Enthalpy 0.436064 Eh
Thermal correction to Gibbs Free Energy 0.354006 Eh
Sum of electronic and zero-point Energies -1130.838450 Eh
Sum of electronic and thermal Energies -1130.813267 Eh
Sum of electronic and thermal Enthalpies -1130.812323 Eh
Sum of electronic and thermal Free Energies -1130.894381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3068 -0.6453 3.1390 3.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6734 -125.0304 -148.2700 1.2370 -8.4012 -10.0850

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