GENERAL INFO

Title: 000161374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101700
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: -940.800104117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6721 1.2711 -0.2751 2.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5028 -127.9240 -125.8338 2.2397 1.5751 0.1505

JOB |

Energies

Energy Value Units
SCF Done: -940.800129262 Eh
Zero-point correction 0.370715 Eh
Thermal correction to Energy 0.390396 Eh
Thermal correction to Enthalpy 0.391340 Eh
Thermal correction to Gibbs Free Energy 0.321212 Eh
Sum of electronic and zero-point Energies -940.429414 Eh
Sum of electronic and thermal Energies -940.409734 Eh
Sum of electronic and thermal Enthalpies -940.408789 Eh
Sum of electronic and thermal Free Energies -940.478917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6368 1.3410 0.2834 2.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3203 -127.8083 -125.7275 -1.4564 2.1515 -0.0221

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