GENERAL INFO

Title: 000260512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.417664039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8860 1.9785 -1.2852 3.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6173 -73.5024 -74.7292 2.9496 -2.1813 2.4876

JOB |

Energies

Energy Value Units
SCF Done: -557.417705271 Eh
Zero-point correction 0.235522 Eh
Thermal correction to Energy 0.248974 Eh
Thermal correction to Enthalpy 0.249918 Eh
Thermal correction to Gibbs Free Energy 0.195230 Eh
Sum of electronic and zero-point Energies -557.182184 Eh
Sum of electronic and thermal Energies -557.168732 Eh
Sum of electronic and thermal Enthalpies -557.167787 Eh
Sum of electronic and thermal Free Energies -557.222476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9997 1.6841 -1.4354 3.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0741 -72.6001 -75.4688 1.8062 -2.3707 2.2114

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