GENERAL INFO

Title: 000035878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 2
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: -901.359479851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7983 -1.5139 -1.3442 2.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8757 -120.2517 -124.2765 3.8199 2.4798 -3.6682

JOB |

Energies

Energy Value Units
SCF Done: -901.359385280 Eh
Zero-point correction 0.327970 Eh
Thermal correction to Energy 0.346552 Eh
Thermal correction to Enthalpy 0.347496 Eh
Thermal correction to Gibbs Free Energy 0.279012 Eh
Sum of electronic and zero-point Energies -901.031416 Eh
Sum of electronic and thermal Energies -901.012833 Eh
Sum of electronic and thermal Enthalpies -901.011889 Eh
Sum of electronic and thermal Free Energies -901.080374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1034 -1.3146 -1.3384 2.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8633 -117.9731 -124.3030 5.8862 2.4731 -3.4018

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