GENERAL INFO

Title: 000079977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1200.74032488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8788 -6.1542 3.1813 9.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6327 -139.7580 -147.5135 8.3005 -3.1643 -2.4110

JOB |

Energies

Energy Value Units
SCF Done: -1200.74030661 Eh
Zero-point correction 0.318340 Eh
Thermal correction to Energy 0.342031 Eh
Thermal correction to Enthalpy 0.342975 Eh
Thermal correction to Gibbs Free Energy 0.262283 Eh
Sum of electronic and zero-point Energies -1200.421966 Eh
Sum of electronic and thermal Energies -1200.398276 Eh
Sum of electronic and thermal Enthalpies -1200.397332 Eh
Sum of electronic and thermal Free Energies -1200.478024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1069 6.6935 0.0175 9.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1307 -138.2144 -147.9447 9.9367 -0.0822 0.0553

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