GENERAL INFO

Title: 000045103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 6
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: -1317.22638843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5323 6.7853 -0.6558 7.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7449 -152.2518 -151.4116 10.1121 -12.6839 1.9497

JOB |

Energies

Energy Value Units
SCF Done: -1317.22638882 Eh
Zero-point correction 0.378298 Eh
Thermal correction to Energy 0.405689 Eh
Thermal correction to Enthalpy 0.406634 Eh
Thermal correction to Gibbs Free Energy 0.317812 Eh
Sum of electronic and zero-point Energies -1316.848091 Eh
Sum of electronic and thermal Energies -1316.820700 Eh
Sum of electronic and thermal Enthalpies -1316.819755 Eh
Sum of electronic and thermal Free Energies -1316.908577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4251 5.0034 -2.1160 7.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5321 -158.6816 -152.6450 13.1303 -13.5927 6.7223

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