GENERAL INFO

Title: 000179195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 3
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: -938.430240149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6964 -0.6531 -0.8165 3.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6119 -111.4538 -126.2242 -0.5629 0.9685 0.5595

JOB |

Energies

Energy Value Units
SCF Done: -938.430243037 Eh
Zero-point correction 0.321446 Eh
Thermal correction to Energy 0.341757 Eh
Thermal correction to Enthalpy 0.342701 Eh
Thermal correction to Gibbs Free Energy 0.270174 Eh
Sum of electronic and zero-point Energies -938.108797 Eh
Sum of electronic and thermal Energies -938.088486 Eh
Sum of electronic and thermal Enthalpies -938.087542 Eh
Sum of electronic and thermal Free Energies -938.160069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7235 -0.4046 -0.8552 3.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2063 -111.8200 -125.8198 -1.2595 0.6537 2.3518

Report data Creative Commons License
This HTML file Creative Commons License