GENERAL INFO

Title: 000097487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 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: -939.391937366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2917 0.9492 0.0033 2.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5524 -108.8454 -135.4040 -13.6420 -0.0127 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -939.391932106 Eh
Zero-point correction 0.329989 Eh
Thermal correction to Energy 0.349164 Eh
Thermal correction to Enthalpy 0.350108 Eh
Thermal correction to Gibbs Free Energy 0.284210 Eh
Sum of electronic and zero-point Energies -939.061943 Eh
Sum of electronic and thermal Energies -939.042768 Eh
Sum of electronic and thermal Enthalpies -939.041824 Eh
Sum of electronic and thermal Free Energies -939.107722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3088 -0.9074 0.0033 2.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3587 -109.2393 -135.4038 -13.9013 0.0127 0.0077

Report data Creative Commons License
This HTML file Creative Commons License