GENERAL INFO

Title: 000179608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1110.28364214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1786 2.2027 -1.0651 3.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9020 -135.3482 -150.2289 3.3067 8.7410 6.3570

JOB |

Energies

Energy Value Units
SCF Done: -1110.28355182 Eh
Zero-point correction 0.401601 Eh
Thermal correction to Energy 0.426236 Eh
Thermal correction to Enthalpy 0.427181 Eh
Thermal correction to Gibbs Free Energy 0.344516 Eh
Sum of electronic and zero-point Energies -1109.881951 Eh
Sum of electronic and thermal Energies -1109.857315 Eh
Sum of electronic and thermal Enthalpies -1109.856371 Eh
Sum of electronic and thermal Free Energies -1109.939036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2451 2.0085 -1.2874 3.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3090 -134.8721 -151.4094 4.1824 8.4634 4.5670

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