GENERAL INFO

Title: 000231483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140041
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: -709.654128644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2469 -2.2321 -2.2180 3.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6195 -95.4047 -103.8318 -0.0118 3.1666 1.7152

JOB |

Energies

Energy Value Units
SCF Done: -709.654115441 Eh
Zero-point correction 0.258783 Eh
Thermal correction to Energy 0.273630 Eh
Thermal correction to Enthalpy 0.274575 Eh
Thermal correction to Gibbs Free Energy 0.215699 Eh
Sum of electronic and zero-point Energies -709.395332 Eh
Sum of electronic and thermal Energies -709.380485 Eh
Sum of electronic and thermal Enthalpies -709.379541 Eh
Sum of electronic and thermal Free Energies -709.438416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1808 -2.7946 1.4560 3.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5017 -94.7267 -104.5467 -1.7144 2.2497 1.0625

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