GENERAL INFO

Title: 000031888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19932
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: -1032.92165422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7786 2.9500 0.6998 4.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7167 -122.2122 -134.7413 1.7081 2.4501 -0.5715

JOB |

Energies

Energy Value Units
SCF Done: -1032.92162435 Eh
Zero-point correction 0.366577 Eh
Thermal correction to Energy 0.389090 Eh
Thermal correction to Enthalpy 0.390034 Eh
Thermal correction to Gibbs Free Energy 0.313592 Eh
Sum of electronic and zero-point Energies -1032.555047 Eh
Sum of electronic and thermal Energies -1032.532534 Eh
Sum of electronic and thermal Enthalpies -1032.531590 Eh
Sum of electronic and thermal Free Energies -1032.608032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3440 2.3921 0.0804 4.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7826 -122.7931 -134.3215 0.0270 -0.5159 3.3250

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