GENERAL INFO

Title: 000146042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 1
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: -709.596157640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 -0.5900 0.0347 0.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8105 -85.1191 -104.0356 0.6288 0.5452 -1.3808

JOB |

Energies

Energy Value Units
SCF Done: -709.596156929 Eh
Zero-point correction 0.259777 Eh
Thermal correction to Energy 0.274400 Eh
Thermal correction to Enthalpy 0.275344 Eh
Thermal correction to Gibbs Free Energy 0.218154 Eh
Sum of electronic and zero-point Energies -709.336380 Eh
Sum of electronic and thermal Energies -709.321757 Eh
Sum of electronic and thermal Enthalpies -709.320813 Eh
Sum of electronic and thermal Free Energies -709.378003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0261 0.5902 0.0270 0.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7965 -85.1061 -104.0824 0.4222 -0.3183 1.1818

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