GENERAL INFO

Title: 000159966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1206.39272799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1855 3.3955 -2.1544 4.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2906 -160.9791 -150.7221 -13.0183 4.9375 0.4414

JOB |

Energies

Energy Value Units
SCF Done: -1206.39271806 Eh
Zero-point correction 0.415873 Eh
Thermal correction to Energy 0.441152 Eh
Thermal correction to Enthalpy 0.442096 Eh
Thermal correction to Gibbs Free Energy 0.362688 Eh
Sum of electronic and zero-point Energies -1205.976845 Eh
Sum of electronic and thermal Energies -1205.951566 Eh
Sum of electronic and thermal Enthalpies -1205.950622 Eh
Sum of electronic and thermal Free Energies -1206.030030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0953 -3.5923 -1.9113 4.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1733 -161.8212 -150.2325 -10.3252 -5.7781 0.4028

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