GENERAL INFO

Title: 000047592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -976.504412077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1383 -0.2112 4.1544 4.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6074 -120.9319 -125.3753 -6.0290 7.4711 5.3224

JOB |

Energies

Energy Value Units
SCF Done: -976.504450990 Eh
Zero-point correction 0.329895 Eh
Thermal correction to Energy 0.350622 Eh
Thermal correction to Enthalpy 0.351566 Eh
Thermal correction to Gibbs Free Energy 0.274159 Eh
Sum of electronic and zero-point Energies -976.174556 Eh
Sum of electronic and thermal Energies -976.153829 Eh
Sum of electronic and thermal Enthalpies -976.152885 Eh
Sum of electronic and thermal Free Energies -976.230292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8568 -0.0987 -4.2256 4.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0117 -119.7324 -127.3161 4.3902 -8.3412 4.5134

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