GENERAL INFO

Title: 000173337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107648
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: -824.019495149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7401 1.9097 0.0204 2.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2414 -91.9330 -114.7323 -4.3633 -3.8044 -0.9372

JOB |

Energies

Energy Value Units
SCF Done: -824.019462789 Eh
Zero-point correction 0.290316 Eh
Thermal correction to Energy 0.308657 Eh
Thermal correction to Enthalpy 0.309602 Eh
Thermal correction to Gibbs Free Energy 0.244720 Eh
Sum of electronic and zero-point Energies -823.729147 Eh
Sum of electronic and thermal Energies -823.710805 Eh
Sum of electronic and thermal Enthalpies -823.709861 Eh
Sum of electronic and thermal Free Energies -823.774743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6304 1.9488 0.0004 2.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9634 -92.4975 -114.6129 5.3814 -3.8492 1.2385

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