GENERAL INFO

Title: 000130537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -824.251033790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3044 0.2882 1.1904 5.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8795 -107.8246 -112.2293 -7.9101 -3.0085 -2.3544

JOB |

Energies

Energy Value Units
SCF Done: -824.251073198 Eh
Zero-point correction 0.304323 Eh
Thermal correction to Energy 0.323436 Eh
Thermal correction to Enthalpy 0.324380 Eh
Thermal correction to Gibbs Free Energy 0.256590 Eh
Sum of electronic and zero-point Energies -823.946750 Eh
Sum of electronic and thermal Energies -823.927637 Eh
Sum of electronic and thermal Enthalpies -823.926693 Eh
Sum of electronic and thermal Free Energies -823.994483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2800 0.6622 1.1440 5.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1549 -109.4396 -111.1823 -7.9510 -1.4078 -3.2532

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