GENERAL INFO

Title: 000173638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -766.071693940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9405 1.1314 0.9748 2.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6532 -94.6695 -106.8386 2.6823 -5.1879 -0.8481

JOB |

Energies

Energy Value Units
SCF Done: -766.071706599 Eh
Zero-point correction 0.296503 Eh
Thermal correction to Energy 0.314015 Eh
Thermal correction to Enthalpy 0.314959 Eh
Thermal correction to Gibbs Free Energy 0.250914 Eh
Sum of electronic and zero-point Energies -765.775203 Eh
Sum of electronic and thermal Energies -765.757692 Eh
Sum of electronic and thermal Enthalpies -765.756748 Eh
Sum of electronic and thermal Free Energies -765.820793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9258 1.2097 0.9083 2.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4618 -94.4993 -106.5088 2.2757 -5.3851 -1.2461

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