GENERAL INFO

Title: 000072352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 2
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: -917.385764498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9003 -1.7848 -1.2534 5.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6872 -127.7474 -125.5426 -0.9033 6.8314 -0.0176

JOB |

Energies

Energy Value Units
SCF Done: -917.385741013 Eh
Zero-point correction 0.313725 Eh
Thermal correction to Energy 0.333128 Eh
Thermal correction to Enthalpy 0.334072 Eh
Thermal correction to Gibbs Free Energy 0.261587 Eh
Sum of electronic and zero-point Energies -917.072016 Eh
Sum of electronic and thermal Energies -917.052613 Eh
Sum of electronic and thermal Enthalpies -917.051669 Eh
Sum of electronic and thermal Free Energies -917.124154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9193 1.7325 1.2528 5.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0544 -127.7317 -125.5303 -0.5429 -6.0953 0.3189

Report data Creative Commons License
This HTML file Creative Commons License