GENERAL INFO

Title: 000012441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1089.63290058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9515 2.1832 -0.8945 3.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8253 -127.9716 -143.4903 -0.9640 2.8672 0.7229

JOB |

Energies

Energy Value Units
SCF Done: -1089.63289993 Eh
Zero-point correction 0.341393 Eh
Thermal correction to Energy 0.361789 Eh
Thermal correction to Enthalpy 0.362733 Eh
Thermal correction to Gibbs Free Energy 0.293685 Eh
Sum of electronic and zero-point Energies -1089.291507 Eh
Sum of electronic and thermal Energies -1089.271111 Eh
Sum of electronic and thermal Enthalpies -1089.270167 Eh
Sum of electronic and thermal Free Energies -1089.339215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9417 -2.1845 0.9239 3.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5772 -127.6962 -143.4529 0.8385 -1.8010 0.8095

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