GENERAL INFO

Title: 000292571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181037
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: -710.803221912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8104 0.9284 0.2060 2.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5597 -95.6157 -88.9291 1.4167 -2.8430 -5.2260

JOB |

Energies

Energy Value Units
SCF Done: -710.803213699 Eh
Zero-point correction 0.280455 Eh
Thermal correction to Energy 0.296128 Eh
Thermal correction to Enthalpy 0.297072 Eh
Thermal correction to Gibbs Free Energy 0.235397 Eh
Sum of electronic and zero-point Energies -710.522758 Eh
Sum of electronic and thermal Energies -710.507086 Eh
Sum of electronic and thermal Enthalpies -710.506142 Eh
Sum of electronic and thermal Free Energies -710.567816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8379 -0.0078 0.8962 2.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3908 -87.4771 -97.2410 3.0018 0.9010 3.9653

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