GENERAL INFO

Title: 000058773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1 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: -1210.76969135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1636 0.0793 -2.5003 2.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9688 -155.3927 -164.3875 1.1530 -4.0714 7.0675

JOB |

Energies

Energy Value Units
SCF Done: -1210.76976200 Eh
Zero-point correction 0.477330 Eh
Thermal correction to Energy 0.503228 Eh
Thermal correction to Enthalpy 0.504172 Eh
Thermal correction to Gibbs Free Energy 0.417405 Eh
Sum of electronic and zero-point Energies -1210.292432 Eh
Sum of electronic and thermal Energies -1210.266534 Eh
Sum of electronic and thermal Enthalpies -1210.265590 Eh
Sum of electronic and thermal Free Energies -1210.352357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2430 -0.9462 -2.2739 2.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0702 -152.2343 -167.0449 -2.3948 -3.8235 1.8758

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