GENERAL INFO

Title: 000010154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1090.83868143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0716 2.7515 0.5843 3.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0848 -131.5534 -142.0739 7.6257 0.8411 -5.4560

JOB |

Energies

Energy Value Units
SCF Done: -1090.83869232 Eh
Zero-point correction 0.361762 Eh
Thermal correction to Energy 0.384050 Eh
Thermal correction to Enthalpy 0.384994 Eh
Thermal correction to Gibbs Free Energy 0.311691 Eh
Sum of electronic and zero-point Energies -1090.476931 Eh
Sum of electronic and thermal Energies -1090.454642 Eh
Sum of electronic and thermal Enthalpies -1090.453698 Eh
Sum of electronic and thermal Free Energies -1090.527001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9909 2.7868 -0.6871 3.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3474 -131.2268 -142.3814 -6.9442 1.3368 4.2841

Report data Creative Commons License
This HTML file Creative Commons License