GENERAL INFO

Title: 000178971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1239.99096026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3225 0.5439 2.5454 2.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3583 -127.9432 -163.4967 1.0135 6.1336 0.4598

JOB |

Energies

Energy Value Units
SCF Done: -1239.99099315 Eh
Zero-point correction 0.343111 Eh
Thermal correction to Energy 0.368434 Eh
Thermal correction to Enthalpy 0.369378 Eh
Thermal correction to Gibbs Free Energy 0.285042 Eh
Sum of electronic and zero-point Energies -1239.647883 Eh
Sum of electronic and thermal Energies -1239.622560 Eh
Sum of electronic and thermal Enthalpies -1239.621615 Eh
Sum of electronic and thermal Free Energies -1239.705952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3551 0.6193 -2.5237 2.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2871 -128.0269 -163.8343 -0.9810 5.3644 0.8738

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