GENERAL INFO

Title: 000132259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 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: -1164.80837857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5131 1.8349 4.3659 5.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4391 -140.6990 -143.1013 13.1077 8.0045 13.4033

JOB |

Energies

Energy Value Units
SCF Done: -1164.80850743 Eh
Zero-point correction 0.343949 Eh
Thermal correction to Energy 0.366999 Eh
Thermal correction to Enthalpy 0.367943 Eh
Thermal correction to Gibbs Free Energy 0.289638 Eh
Sum of electronic and zero-point Energies -1164.464558 Eh
Sum of electronic and thermal Energies -1164.441509 Eh
Sum of electronic and thermal Enthalpies -1164.440565 Eh
Sum of electronic and thermal Free Energies -1164.518869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6425 -0.9785 -4.5606 5.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4261 -146.7353 -140.5489 -8.7869 -11.2558 12.1517

Report data Creative Commons License
This HTML file Creative Commons License