GENERAL INFO

Title: 000056497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -939.528291834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7019 -0.9638 3.2277 4.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1223 -111.0248 -122.0143 -9.0344 4.3177 -5.8176

JOB |

Energies

Energy Value Units
SCF Done: -939.528232043 Eh
Zero-point correction 0.342490 Eh
Thermal correction to Energy 0.363314 Eh
Thermal correction to Enthalpy 0.364258 Eh
Thermal correction to Gibbs Free Energy 0.290013 Eh
Sum of electronic and zero-point Energies -939.185742 Eh
Sum of electronic and thermal Energies -939.164918 Eh
Sum of electronic and thermal Enthalpies -939.163974 Eh
Sum of electronic and thermal Free Energies -939.238219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6595 0.7789 -3.3118 4.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4072 -107.9276 -123.2726 7.8161 -3.2389 -5.2346

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