GENERAL INFO

Title: 000257827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO
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: -748.889805416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3660 -2.5717 -0.7858 6.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9453 -96.2434 -113.3077 16.8567 -2.6225 -0.9757

JOB |

Energies

Energy Value Units
SCF Done: -748.889797988 Eh
Zero-point correction 0.286595 Eh
Thermal correction to Energy 0.303827 Eh
Thermal correction to Enthalpy 0.304771 Eh
Thermal correction to Gibbs Free Energy 0.238647 Eh
Sum of electronic and zero-point Energies -748.603203 Eh
Sum of electronic and thermal Energies -748.585971 Eh
Sum of electronic and thermal Enthalpies -748.585027 Eh
Sum of electronic and thermal Free Energies -748.651151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3531 2.6127 0.7371 6.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6310 -96.5800 -113.3319 -16.9326 2.5914 -0.9002

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