GENERAL INFO

Title: 000162740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101217
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: -787.140119195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3429 -0.1437 1.2743 1.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4778 -94.6513 -107.2167 -1.5950 3.5558 -1.4537

JOB |

Energies

Energy Value Units
SCF Done: -787.140152316 Eh
Zero-point correction 0.307423 Eh
Thermal correction to Energy 0.325400 Eh
Thermal correction to Enthalpy 0.326344 Eh
Thermal correction to Gibbs Free Energy 0.261226 Eh
Sum of electronic and zero-point Energies -786.832729 Eh
Sum of electronic and thermal Energies -786.814752 Eh
Sum of electronic and thermal Enthalpies -786.813808 Eh
Sum of electronic and thermal Free Energies -786.878927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4148 0.1610 1.2507 1.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3431 -97.4735 -107.6026 -2.5580 3.4724 0.1271

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