GENERAL INFO

Title: 000036060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 1
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: -710.791633004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5290 -0.3476 -0.2740 1.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4170 -90.5471 -98.8530 -1.6230 2.1336 -4.4720

JOB |

Energies

Energy Value Units
SCF Done: -710.791605191 Eh
Zero-point correction 0.281931 Eh
Thermal correction to Energy 0.298135 Eh
Thermal correction to Enthalpy 0.299079 Eh
Thermal correction to Gibbs Free Energy 0.235082 Eh
Sum of electronic and zero-point Energies -710.509674 Eh
Sum of electronic and thermal Energies -710.493470 Eh
Sum of electronic and thermal Enthalpies -710.492526 Eh
Sum of electronic and thermal Free Energies -710.556523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4697 0.4400 0.4238 1.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0140 -90.3151 -98.8024 1.3879 -2.9380 -4.0139

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