GENERAL INFO

Title: 000107480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85012
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: -823.036556141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5879 -1.2911 -0.6886 2.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5228 -106.6980 -104.4314 -13.1855 -5.4664 3.6000

JOB |

Energies

Energy Value Units
SCF Done: -823.036576026 Eh
Zero-point correction 0.283974 Eh
Thermal correction to Energy 0.301296 Eh
Thermal correction to Enthalpy 0.302240 Eh
Thermal correction to Gibbs Free Energy 0.236363 Eh
Sum of electronic and zero-point Energies -822.752602 Eh
Sum of electronic and thermal Energies -822.735280 Eh
Sum of electronic and thermal Enthalpies -822.734336 Eh
Sum of electronic and thermal Free Energies -822.800213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4401 -0.8257 1.4847 2.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2750 -110.3458 -103.7399 7.7447 -11.6882 1.0921

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