GENERAL INFO

Title: 000108473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 3
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: -823.081456054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6994 1.1703 -1.9437 6.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2761 -100.4930 -103.0728 -3.6075 9.0391 7.1767

JOB |

Energies

Energy Value Units
SCF Done: -823.081353119 Eh
Zero-point correction 0.285420 Eh
Thermal correction to Energy 0.301885 Eh
Thermal correction to Enthalpy 0.302829 Eh
Thermal correction to Gibbs Free Energy 0.237285 Eh
Sum of electronic and zero-point Energies -822.795934 Eh
Sum of electronic and thermal Energies -822.779468 Eh
Sum of electronic and thermal Enthalpies -822.778524 Eh
Sum of electronic and thermal Free Energies -822.844068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6833 1.3412 1.8795 6.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7944 -101.6986 -102.0485 4.2010 8.8870 -7.3468

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