GENERAL INFO

Title: 000021021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 2
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: -788.335769156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8460 1.6117 0.8522 2.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4280 -107.7700 -107.1487 -1.6086 2.1529 2.3428

JOB |

Energies

Energy Value Units
SCF Done: -788.335720332 Eh
Zero-point correction 0.332794 Eh
Thermal correction to Energy 0.349425 Eh
Thermal correction to Enthalpy 0.350369 Eh
Thermal correction to Gibbs Free Energy 0.287063 Eh
Sum of electronic and zero-point Energies -788.002926 Eh
Sum of electronic and thermal Energies -787.986296 Eh
Sum of electronic and thermal Enthalpies -787.985351 Eh
Sum of electronic and thermal Free Energies -788.048657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8897 1.6310 -0.7670 2.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5002 -107.4977 -107.5347 0.7156 1.9452 -2.5358

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