GENERAL INFO

Title: 000176815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1013.55065613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2192 -3.8363 -1.4227 4.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1743 -128.1649 -137.6355 3.3084 0.2240 2.2077

JOB |

Energies

Energy Value Units
SCF Done: -1013.55069000 Eh
Zero-point correction 0.327368 Eh
Thermal correction to Energy 0.347898 Eh
Thermal correction to Enthalpy 0.348842 Eh
Thermal correction to Gibbs Free Energy 0.274970 Eh
Sum of electronic and zero-point Energies -1013.223322 Eh
Sum of electronic and thermal Energies -1013.202792 Eh
Sum of electronic and thermal Enthalpies -1013.201848 Eh
Sum of electronic and thermal Free Energies -1013.275720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2061 4.0957 -0.1639 4.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2441 -128.3406 -137.9082 -3.3312 -0.1646 -1.1614

Report data Creative Commons License
This HTML file Creative Commons License