GENERAL INFO

Title: 000030059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 O 4
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: -1088.42322593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4578 -2.2793 -0.1062 3.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0212 -134.5120 -139.4272 2.1939 2.4809 -2.1978

JOB |

Energies

Energy Value Units
SCF Done: -1088.42325577 Eh
Zero-point correction 0.316187 Eh
Thermal correction to Energy 0.337511 Eh
Thermal correction to Enthalpy 0.338455 Eh
Thermal correction to Gibbs Free Energy 0.262763 Eh
Sum of electronic and zero-point Energies -1088.107069 Eh
Sum of electronic and thermal Energies -1088.085745 Eh
Sum of electronic and thermal Enthalpies -1088.084801 Eh
Sum of electronic and thermal Free Energies -1088.160493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3275 2.3959 -0.3000 3.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0584 -134.0903 -139.8045 3.2118 -2.6434 1.6340

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