GENERAL INFO

Title: 000042372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -711.056628551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9182 1.7900 -0.8071 2.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3898 -95.0288 -97.8568 -3.6801 8.7434 -1.2101

JOB |

Energies

Energy Value Units
SCF Done: -711.056560428 Eh
Zero-point correction 0.294343 Eh
Thermal correction to Energy 0.311764 Eh
Thermal correction to Enthalpy 0.312708 Eh
Thermal correction to Gibbs Free Energy 0.248306 Eh
Sum of electronic and zero-point Energies -710.762217 Eh
Sum of electronic and thermal Energies -710.744797 Eh
Sum of electronic and thermal Enthalpies -710.743852 Eh
Sum of electronic and thermal Free Energies -710.808254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9063 1.8911 -0.5504 2.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7021 -94.8791 -98.5031 -4.6633 7.7483 -0.6304

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