GENERAL INFO

Title: 000260024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO
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: -672.779259519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0165 -3.2830 3.0846 4.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7099 -94.1128 -98.0825 -15.4717 14.3113 -3.1870

JOB |

Energies

Energy Value Units
SCF Done: -672.779250880 Eh
Zero-point correction 0.276216 Eh
Thermal correction to Energy 0.290808 Eh
Thermal correction to Enthalpy 0.291752 Eh
Thermal correction to Gibbs Free Energy 0.234096 Eh
Sum of electronic and zero-point Energies -672.503035 Eh
Sum of electronic and thermal Energies -672.488443 Eh
Sum of electronic and thermal Enthalpies -672.487499 Eh
Sum of electronic and thermal Free Energies -672.545154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9551 -4.5298 0.1173 4.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4463 -93.1257 -99.4468 -21.3159 0.4362 0.3055

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