GENERAL INFO

Title: 000160261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1109.02227210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.4705 0.0004 2.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2693 -128.2957 -150.0072 0.0054 7.6237 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1109.02227950 Eh
Zero-point correction 0.376464 Eh
Thermal correction to Energy 0.400425 Eh
Thermal correction to Enthalpy 0.401369 Eh
Thermal correction to Gibbs Free Energy 0.321685 Eh
Sum of electronic and zero-point Energies -1108.645815 Eh
Sum of electronic and thermal Energies -1108.621855 Eh
Sum of electronic and thermal Enthalpies -1108.620910 Eh
Sum of electronic and thermal Free Energies -1108.700594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.4704 -0.0003 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1024 -128.3698 -151.1766 -0.0014 -10.3021 0.0003

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