GENERAL INFO

Title: 000013974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1071.02977944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2205 -0.4144 1.5724 1.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6999 -137.7063 -145.7674 -1.2855 -4.4464 9.9119

JOB |

Energies

Energy Value Units
SCF Done: -1071.02978591 Eh
Zero-point correction 0.375156 Eh
Thermal correction to Energy 0.397202 Eh
Thermal correction to Enthalpy 0.398146 Eh
Thermal correction to Gibbs Free Energy 0.322082 Eh
Sum of electronic and zero-point Energies -1070.654630 Eh
Sum of electronic and thermal Energies -1070.632584 Eh
Sum of electronic and thermal Enthalpies -1070.631640 Eh
Sum of electronic and thermal Free Energies -1070.707704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2494 -0.3306 1.5879 1.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7712 -136.8443 -146.5790 -1.2594 -4.9986 9.3217

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