GENERAL INFO

Title: 000216149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.706850753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5980 2.1699 1.2809 3.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8937 -86.7152 -85.6449 -7.5399 0.2465 -3.3048

JOB |

Energies

Energy Value Units
SCF Done: -634.706860248 Eh
Zero-point correction 0.268576 Eh
Thermal correction to Energy 0.284224 Eh
Thermal correction to Enthalpy 0.285168 Eh
Thermal correction to Gibbs Free Energy 0.222251 Eh
Sum of electronic and zero-point Energies -634.438284 Eh
Sum of electronic and thermal Energies -634.422637 Eh
Sum of electronic and thermal Enthalpies -634.421692 Eh
Sum of electronic and thermal Free Energies -634.484609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7371 -2.3387 -0.3686 3.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3436 -87.7112 -86.2385 8.0606 -3.9661 -1.4487

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