GENERAL INFO

Title: 000039812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 5
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: -1243.27339154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0864 -0.4853 1.3784 2.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1946 -149.6757 -157.2175 -1.8262 1.4006 -6.7019

JOB |

Energies

Energy Value Units
SCF Done: -1243.27335671 Eh
Zero-point correction 0.400741 Eh
Thermal correction to Energy 0.424109 Eh
Thermal correction to Enthalpy 0.425053 Eh
Thermal correction to Gibbs Free Energy 0.344362 Eh
Sum of electronic and zero-point Energies -1242.872616 Eh
Sum of electronic and thermal Energies -1242.849248 Eh
Sum of electronic and thermal Enthalpies -1242.848303 Eh
Sum of electronic and thermal Free Energies -1242.928995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0864 -0.4060 1.4036 2.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4604 -150.6970 -156.2240 -1.6622 1.6881 -7.1417

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