GENERAL INFO

Title: 000213423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO4
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: -1131.25754242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5054 -1.3884 0.7333 1.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1304 -136.5335 -149.1083 7.4111 6.6615 -6.6930

JOB |

Energies

Energy Value Units
SCF Done: -1131.25746617 Eh
Zero-point correction 0.412334 Eh
Thermal correction to Energy 0.436188 Eh
Thermal correction to Enthalpy 0.437132 Eh
Thermal correction to Gibbs Free Energy 0.355915 Eh
Sum of electronic and zero-point Energies -1130.845132 Eh
Sum of electronic and thermal Energies -1130.821278 Eh
Sum of electronic and thermal Enthalpies -1130.820334 Eh
Sum of electronic and thermal Free Energies -1130.901551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6858 1.4327 -0.4455 1.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5033 -136.6911 -147.4335 -2.5593 -8.2316 -7.5078

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