GENERAL INFO

Title: 000060530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 2
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: -787.112028535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5439 -1.2082 0.5424 1.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2503 -107.8260 -107.2085 -1.1841 -0.6045 2.0560

JOB |

Energies

Energy Value Units
SCF Done: -787.112022891 Eh
Zero-point correction 0.312259 Eh
Thermal correction to Energy 0.326611 Eh
Thermal correction to Enthalpy 0.327556 Eh
Thermal correction to Gibbs Free Energy 0.269354 Eh
Sum of electronic and zero-point Energies -786.799764 Eh
Sum of electronic and thermal Energies -786.785411 Eh
Sum of electronic and thermal Enthalpies -786.784467 Eh
Sum of electronic and thermal Free Energies -786.842669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5189 -1.0575 0.8153 1.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2701 -106.9882 -108.2080 -1.1771 -0.2590 1.9913

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