GENERAL INFO

Title: 000101078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 O 5
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: -1218.95071335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 5.8113 0.0006 5.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8794 -159.7088 -141.8310 0.0013 0.7907 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1218.95071238 Eh
Zero-point correction 0.338227 Eh
Thermal correction to Energy 0.361662 Eh
Thermal correction to Enthalpy 0.362606 Eh
Thermal correction to Gibbs Free Energy 0.279506 Eh
Sum of electronic and zero-point Energies -1218.612485 Eh
Sum of electronic and thermal Energies -1218.589051 Eh
Sum of electronic and thermal Enthalpies -1218.588107 Eh
Sum of electronic and thermal Free Energies -1218.671206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 5.8112 5.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9418 -141.7687 -159.2778 -1.1395 0.0009 -0.0011

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