GENERAL INFO

Title: 000289032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.612477532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0770 1.1291 1.0300 2.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4384 -105.9800 -99.8476 -7.6350 -0.5092 -12.8756

JOB |

Energies

Energy Value Units
SCF Done: -709.612498947 Eh
Zero-point correction 0.261030 Eh
Thermal correction to Energy 0.275589 Eh
Thermal correction to Enthalpy 0.276533 Eh
Thermal correction to Gibbs Free Energy 0.218599 Eh
Sum of electronic and zero-point Energies -709.351469 Eh
Sum of electronic and thermal Energies -709.336910 Eh
Sum of electronic and thermal Enthalpies -709.335966 Eh
Sum of electronic and thermal Free Energies -709.393900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4171 -1.9022 1.0123 2.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4221 -85.8104 -99.7813 4.6198 -12.5835 -1.2529

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