GENERAL INFO

Title: 000158089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97242
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: -1089.62746088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0497 1.2044 -1.1483 3.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2871 -123.8162 -144.1285 2.2805 -1.1126 5.1137

JOB |

Energies

Energy Value Units
SCF Done: -1089.62748752 Eh
Zero-point correction 0.341199 Eh
Thermal correction to Energy 0.361829 Eh
Thermal correction to Enthalpy 0.362773 Eh
Thermal correction to Gibbs Free Energy 0.292716 Eh
Sum of electronic and zero-point Energies -1089.286288 Eh
Sum of electronic and thermal Energies -1089.265659 Eh
Sum of electronic and thermal Enthalpies -1089.264715 Eh
Sum of electronic and thermal Free Energies -1089.334771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0502 -1.2981 -1.0392 3.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6053 -123.7733 -143.9563 2.7004 0.1867 -5.7862

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