GENERAL INFO

Title: 000115652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93773
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: -710.988400901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2176 0.5351 -0.3904 0.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3884 -95.4534 -94.0734 1.2722 2.8411 -2.2228

JOB |

Energies

Energy Value Units
SCF Done: -710.988371432 Eh
Zero-point correction 0.294529 Eh
Thermal correction to Energy 0.311398 Eh
Thermal correction to Enthalpy 0.312342 Eh
Thermal correction to Gibbs Free Energy 0.250422 Eh
Sum of electronic and zero-point Energies -710.693843 Eh
Sum of electronic and thermal Energies -710.676973 Eh
Sum of electronic and thermal Enthalpies -710.676029 Eh
Sum of electronic and thermal Free Energies -710.737949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2058 -0.4935 -0.4478 0.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4099 -96.0018 -93.5608 1.4547 -2.7160 2.0361

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