GENERAL INFO

Title: 000207151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121772
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: -901.327467100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4336 3.7825 -0.3371 4.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1521 -119.8247 -126.5240 12.4313 1.3580 0.7137

JOB |

Energies

Energy Value Units
SCF Done: -901.327515441 Eh
Zero-point correction 0.325502 Eh
Thermal correction to Energy 0.344549 Eh
Thermal correction to Enthalpy 0.345493 Eh
Thermal correction to Gibbs Free Energy 0.277188 Eh
Sum of electronic and zero-point Energies -901.002014 Eh
Sum of electronic and thermal Energies -900.982967 Eh
Sum of electronic and thermal Enthalpies -900.982023 Eh
Sum of electronic and thermal Free Energies -901.050328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5503 -3.6891 0.4838 4.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5262 -119.7223 -126.6267 -13.3813 0.3236 -0.3217

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