GENERAL INFO

Title: 000207048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -977.688710431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1420 0.7458 -0.6833 1.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1440 -125.8381 -130.9051 -1.9706 1.0134 -1.2775

JOB |

Energies

Energy Value Units
SCF Done: -977.688681219 Eh
Zero-point correction 0.350583 Eh
Thermal correction to Energy 0.372412 Eh
Thermal correction to Enthalpy 0.373356 Eh
Thermal correction to Gibbs Free Energy 0.297081 Eh
Sum of electronic and zero-point Energies -977.338098 Eh
Sum of electronic and thermal Energies -977.316269 Eh
Sum of electronic and thermal Enthalpies -977.315325 Eh
Sum of electronic and thermal Free Energies -977.391601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0842 0.9578 0.4856 1.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2116 -124.3337 -131.1093 5.0450 -2.1280 0.2598

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