GENERAL INFO

Title: 000286710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185369
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: -710.749160284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0320 0.9687 0.0608 0.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8660 -86.7359 -106.7506 -1.4172 0.0207 -0.8402

JOB |

Energies

Energy Value Units
SCF Done: -710.749183115 Eh
Zero-point correction 0.280960 Eh
Thermal correction to Energy 0.296686 Eh
Thermal correction to Enthalpy 0.297630 Eh
Thermal correction to Gibbs Free Energy 0.236194 Eh
Sum of electronic and zero-point Energies -710.468223 Eh
Sum of electronic and thermal Energies -710.452497 Eh
Sum of electronic and thermal Enthalpies -710.451553 Eh
Sum of electronic and thermal Free Energies -710.512989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 -0.9672 0.0877 0.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8151 -86.7944 -106.7786 -1.3404 -0.3169 0.3291

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