GENERAL INFO

Title: 000079760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -1085.39333656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5960 0.2291 2.0439 5.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7278 -104.4392 -135.6440 -3.9325 -0.7521 -1.2932

JOB |

Energies

Energy Value Units
SCF Done: -1085.39332207 Eh
Zero-point correction 0.277983 Eh
Thermal correction to Energy 0.299561 Eh
Thermal correction to Enthalpy 0.300505 Eh
Thermal correction to Gibbs Free Energy 0.224445 Eh
Sum of electronic and zero-point Energies -1085.115339 Eh
Sum of electronic and thermal Energies -1085.093762 Eh
Sum of electronic and thermal Enthalpies -1085.092817 Eh
Sum of electronic and thermal Free Energies -1085.168877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4736 1.0326 -2.1248 5.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2848 -105.8585 -134.8392 5.2057 0.9224 3.5995

Report data Creative Commons License
This HTML file Creative Commons License