GENERAL INFO

Title: 000134386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -788.297244016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8864 -1.0201 1.6959 4.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8161 -104.4684 -103.7406 3.2988 -9.2608 -3.7648

JOB |

Energies

Energy Value Units
SCF Done: -788.297240945 Eh
Zero-point correction 0.331671 Eh
Thermal correction to Energy 0.348795 Eh
Thermal correction to Enthalpy 0.349739 Eh
Thermal correction to Gibbs Free Energy 0.287661 Eh
Sum of electronic and zero-point Energies -787.965570 Eh
Sum of electronic and thermal Energies -787.948446 Eh
Sum of electronic and thermal Enthalpies -787.947502 Eh
Sum of electronic and thermal Free Energies -788.009580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8564 1.0736 1.7315 4.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1494 -105.0523 -103.4777 3.3765 9.7009 3.3346

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