GENERAL INFO

Title: 000060882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -904.845100671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0463 -2.6847 -1.1588 3.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6694 -122.7167 -125.0070 -10.2329 1.9560 -1.2413

JOB |

Energies

Energy Value Units
SCF Done: -904.845090280 Eh
Zero-point correction 0.392793 Eh
Thermal correction to Energy 0.412889 Eh
Thermal correction to Enthalpy 0.413834 Eh
Thermal correction to Gibbs Free Energy 0.345020 Eh
Sum of electronic and zero-point Energies -904.452298 Eh
Sum of electronic and thermal Energies -904.432201 Eh
Sum of electronic and thermal Enthalpies -904.431257 Eh
Sum of electronic and thermal Free Energies -904.500070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1069 -2.5792 -1.3290 3.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9901 -122.1572 -125.2185 -10.5349 0.9733 -0.7740

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