GENERAL INFO

Title: 000060126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1166.99547123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4185 0.6863 -2.2489 5.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3098 -166.3660 -145.7154 -5.4916 5.6696 2.8911

JOB |

Energies

Energy Value Units
SCF Done: -1166.99548163 Eh
Zero-point correction 0.370600 Eh
Thermal correction to Energy 0.395916 Eh
Thermal correction to Enthalpy 0.396860 Eh
Thermal correction to Gibbs Free Energy 0.310932 Eh
Sum of electronic and zero-point Energies -1166.624881 Eh
Sum of electronic and thermal Energies -1166.599566 Eh
Sum of electronic and thermal Enthalpies -1166.598622 Eh
Sum of electronic and thermal Free Energies -1166.684550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4297 -0.7195 -2.2166 5.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6801 -166.3940 -145.7473 -5.8127 -5.4061 -2.3047

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