GENERAL INFO

Title: 000060245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 3
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: -1032.96467968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6751 2.1126 1.8143 4.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4883 -120.6522 -142.0497 13.9984 -4.4684 -4.5679

JOB |

Energies

Energy Value Units
SCF Done: -1032.96467208 Eh
Zero-point correction 0.368105 Eh
Thermal correction to Energy 0.391103 Eh
Thermal correction to Enthalpy 0.392048 Eh
Thermal correction to Gibbs Free Energy 0.311335 Eh
Sum of electronic and zero-point Energies -1032.596567 Eh
Sum of electronic and thermal Energies -1032.573569 Eh
Sum of electronic and thermal Enthalpies -1032.572624 Eh
Sum of electronic and thermal Free Energies -1032.653337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7447 1.9568 1.8468 4.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6796 -119.2805 -142.2650 14.2795 -4.1659 -4.6911

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