GENERAL INFO

Title: 000046610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -958.180776056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6583 2.5317 1.5967 4.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7124 -99.4403 -109.1424 -11.1656 -11.4740 -1.7667

JOB |

Energies

Energy Value Units
SCF Done: -958.180710435 Eh
Zero-point correction 0.377185 Eh
Thermal correction to Energy 0.399083 Eh
Thermal correction to Enthalpy 0.400028 Eh
Thermal correction to Gibbs Free Energy 0.324773 Eh
Sum of electronic and zero-point Energies -957.803525 Eh
Sum of electronic and thermal Energies -957.781627 Eh
Sum of electronic and thermal Enthalpies -957.780683 Eh
Sum of electronic and thermal Free Energies -957.855938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5145 -2.4217 1.8904 3.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1280 -98.7677 -107.4568 -10.4347 15.3342 -0.2616

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