GENERAL INFO

Title: 000241049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO
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: -671.580654396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5854 1.0399 -0.4513 1.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2192 -89.5311 -96.4796 -1.7430 0.6628 -1.1318

JOB |

Energies

Energy Value Units
SCF Done: -671.580657045 Eh
Zero-point correction 0.255957 Eh
Thermal correction to Energy 0.269378 Eh
Thermal correction to Enthalpy 0.270322 Eh
Thermal correction to Gibbs Free Energy 0.216834 Eh
Sum of electronic and zero-point Energies -671.324700 Eh
Sum of electronic and thermal Energies -671.311279 Eh
Sum of electronic and thermal Enthalpies -671.310335 Eh
Sum of electronic and thermal Free Energies -671.363823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5911 -1.0104 -0.5071 1.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3984 -89.8424 -96.2986 -1.4261 -0.8310 1.4663

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