GENERAL INFO

Title: 000056579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -823.999635221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2618 -0.1503 0.3777 1.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9778 -96.9179 -106.6781 -3.5067 10.1483 0.4060

JOB |

Energies

Energy Value Units
SCF Done: -823.999625393 Eh
Zero-point correction 0.292725 Eh
Thermal correction to Energy 0.309423 Eh
Thermal correction to Enthalpy 0.310367 Eh
Thermal correction to Gibbs Free Energy 0.247574 Eh
Sum of electronic and zero-point Energies -823.706901 Eh
Sum of electronic and thermal Energies -823.690203 Eh
Sum of electronic and thermal Enthalpies -823.689259 Eh
Sum of electronic and thermal Free Energies -823.752052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2725 -0.0961 -0.3605 1.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4409 -97.0915 -107.1063 3.4743 10.3662 -0.3185

Report data Creative Commons License
This HTML file Creative Commons License