GENERAL INFO

Title: 000181454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -1277.95244055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0649 2.5290 -3.6750 6.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7111 -144.0134 -164.3845 4.9123 5.3822 7.2449

JOB |

Energies

Energy Value Units
SCF Done: -1277.95244352 Eh
Zero-point correction 0.354209 Eh
Thermal correction to Energy 0.377719 Eh
Thermal correction to Enthalpy 0.378664 Eh
Thermal correction to Gibbs Free Energy 0.302003 Eh
Sum of electronic and zero-point Energies -1277.598234 Eh
Sum of electronic and thermal Energies -1277.574724 Eh
Sum of electronic and thermal Enthalpies -1277.573780 Eh
Sum of electronic and thermal Free Energies -1277.650440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9486 -2.3242 -3.9281 6.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0778 -143.4674 -165.0727 5.2529 -3.2677 -5.9866

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