GENERAL INFO

Title: 000039468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -941.986733190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3071 1.6414 -0.3423 4.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7313 -112.8368 -127.8085 -5.3275 -7.3807 -5.5054

JOB |

Energies

Energy Value Units
SCF Done: -941.986608745 Eh
Zero-point correction 0.389051 Eh
Thermal correction to Energy 0.411337 Eh
Thermal correction to Enthalpy 0.412281 Eh
Thermal correction to Gibbs Free Energy 0.335214 Eh
Sum of electronic and zero-point Energies -941.597558 Eh
Sum of electronic and thermal Energies -941.575272 Eh
Sum of electronic and thermal Enthalpies -941.574328 Eh
Sum of electronic and thermal Free Energies -941.651395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3588 1.5327 0.0744 4.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5320 -110.8900 -129.7595 -2.3021 -9.0350 -2.7121

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