GENERAL INFO

Title: 000045152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -900.331776566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4844 2.2536 0.0799 2.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4031 -117.7307 -120.4976 -3.8540 -0.5537 -1.1045

JOB |

Energies

Energy Value Units
SCF Done: -900.331783262 Eh
Zero-point correction 0.316467 Eh
Thermal correction to Energy 0.336278 Eh
Thermal correction to Enthalpy 0.337223 Eh
Thermal correction to Gibbs Free Energy 0.264579 Eh
Sum of electronic and zero-point Energies -900.015316 Eh
Sum of electronic and thermal Energies -899.995505 Eh
Sum of electronic and thermal Enthalpies -899.994561 Eh
Sum of electronic and thermal Free Energies -900.067205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4595 2.2711 -0.0011 2.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1968 -117.6442 -120.4195 -4.2416 -0.9440 -1.3496

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