GENERAL INFO

Title: 000201761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121611
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: -824.268070612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7494 -0.3848 1.6963 3.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3992 -107.5878 -107.9172 1.3529 6.0681 -0.3371

JOB |

Energies

Energy Value Units
SCF Done: -824.268024618 Eh
Zero-point correction 0.304983 Eh
Thermal correction to Energy 0.323065 Eh
Thermal correction to Enthalpy 0.324009 Eh
Thermal correction to Gibbs Free Energy 0.257606 Eh
Sum of electronic and zero-point Energies -823.963042 Eh
Sum of electronic and thermal Energies -823.944960 Eh
Sum of electronic and thermal Enthalpies -823.944016 Eh
Sum of electronic and thermal Free Energies -824.010418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7212 0.9383 1.5153 3.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9238 -108.1540 -106.9528 4.9597 3.7541 -0.0219

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