GENERAL INFO

Title: 000234875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO
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: -710.796834070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2054 1.1353 -0.0938 1.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4811 -96.1755 -91.0710 -0.8900 -0.5643 -3.8035

JOB |

Energies

Energy Value Units
SCF Done: -710.796884220 Eh
Zero-point correction 0.282816 Eh
Thermal correction to Energy 0.298357 Eh
Thermal correction to Enthalpy 0.299301 Eh
Thermal correction to Gibbs Free Energy 0.237811 Eh
Sum of electronic and zero-point Energies -710.514069 Eh
Sum of electronic and thermal Energies -710.498528 Eh
Sum of electronic and thermal Enthalpies -710.497583 Eh
Sum of electronic and thermal Free Energies -710.559073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9638 0.9757 -0.9324 1.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0822 -89.6609 -98.1620 0.8983 -0.5042 2.1045

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