GENERAL INFO

Title: 000040573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -940.801052700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1082 -0.0585 -2.9133 3.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6237 -124.3897 -122.3901 4.1640 -8.8860 2.1871

JOB |

Energies

Energy Value Units
SCF Done: -940.801031123 Eh
Zero-point correction 0.371871 Eh
Thermal correction to Energy 0.391612 Eh
Thermal correction to Enthalpy 0.392556 Eh
Thermal correction to Gibbs Free Energy 0.323919 Eh
Sum of electronic and zero-point Energies -940.429160 Eh
Sum of electronic and thermal Energies -940.409419 Eh
Sum of electronic and thermal Enthalpies -940.408475 Eh
Sum of electronic and thermal Free Energies -940.477112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1626 0.0668 -2.8731 3.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5711 -124.5349 -122.0244 4.7513 -8.4963 2.0614

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