GENERAL INFO

Title: 000180160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 1
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: -748.898108560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3284 2.5320 -3.0279 3.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2018 -98.3159 -111.3063 -7.1449 9.2702 0.7447

JOB |

Energies

Energy Value Units
SCF Done: -748.898067578 Eh
Zero-point correction 0.289091 Eh
Thermal correction to Energy 0.304070 Eh
Thermal correction to Enthalpy 0.305015 Eh
Thermal correction to Gibbs Free Energy 0.247745 Eh
Sum of electronic and zero-point Energies -748.608977 Eh
Sum of electronic and thermal Energies -748.593997 Eh
Sum of electronic and thermal Enthalpies -748.593053 Eh
Sum of electronic and thermal Free Energies -748.650323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4916 -3.1452 -2.3566 3.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3535 -99.8119 -110.9445 -8.4699 -6.4780 -4.1632

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