GENERAL INFO

Title: 000149132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 7
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: -1394.69112458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4269 5.0348 0.2701 5.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3266 -178.0038 -145.4380 -3.1130 -1.4774 11.1948

JOB |

Energies

Energy Value Units
SCF Done: -1394.69114741 Eh
Zero-point correction 0.428696 Eh
Thermal correction to Energy 0.456252 Eh
Thermal correction to Enthalpy 0.457196 Eh
Thermal correction to Gibbs Free Energy 0.370252 Eh
Sum of electronic and zero-point Energies -1394.262452 Eh
Sum of electronic and thermal Energies -1394.234895 Eh
Sum of electronic and thermal Enthalpies -1394.233951 Eh
Sum of electronic and thermal Free Energies -1394.320896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6838 -4.9618 -0.0905 5.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4124 -176.6161 -146.5935 1.0650 1.3979 12.6766

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