GENERAL INFO

Title: 000149107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -767.292036311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7994 -1.0514 -0.3332 1.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8118 -97.7031 -99.4253 3.9870 -3.3792 0.8383

JOB |

Energies

Energy Value Units
SCF Done: -767.292047683 Eh
Zero-point correction 0.323097 Eh
Thermal correction to Energy 0.339965 Eh
Thermal correction to Enthalpy 0.340909 Eh
Thermal correction to Gibbs Free Energy 0.277600 Eh
Sum of electronic and zero-point Energies -766.968951 Eh
Sum of electronic and thermal Energies -766.952083 Eh
Sum of electronic and thermal Enthalpies -766.951139 Eh
Sum of electronic and thermal Free Energies -767.014448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7324 1.0939 0.3494 1.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4139 -97.3682 -99.4843 -2.4586 3.6906 0.6920

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