GENERAL INFO

Title: 000178972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104247
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: -1239.99304838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6831 -3.3662 0.9862 3.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8752 -129.4217 -157.9367 -1.2152 7.1561 -0.7584

JOB |

Energies

Energy Value Units
SCF Done: -1239.99305598 Eh
Zero-point correction 0.343499 Eh
Thermal correction to Energy 0.369561 Eh
Thermal correction to Enthalpy 0.370506 Eh
Thermal correction to Gibbs Free Energy 0.283190 Eh
Sum of electronic and zero-point Energies -1239.649557 Eh
Sum of electronic and thermal Energies -1239.623495 Eh
Sum of electronic and thermal Enthalpies -1239.622550 Eh
Sum of electronic and thermal Free Energies -1239.709866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6669 -3.3382 1.1021 3.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0753 -129.4243 -158.6703 -1.0270 5.3144 -0.7938

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