GENERAL INFO

Title: 000022571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 O 2
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: -1134.40798863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2200 -3.3477 -0.3419 3.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4236 -159.9180 -163.1018 2.6592 -0.1836 9.5597

JOB |

Energies

Energy Value Units
SCF Done: -1134.40791209 Eh
Zero-point correction 0.444990 Eh
Thermal correction to Energy 0.471754 Eh
Thermal correction to Enthalpy 0.472698 Eh
Thermal correction to Gibbs Free Energy 0.383433 Eh
Sum of electronic and zero-point Energies -1133.962922 Eh
Sum of electronic and thermal Energies -1133.936158 Eh
Sum of electronic and thermal Enthalpies -1133.935214 Eh
Sum of electronic and thermal Free Energies -1134.024479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6203 3.1404 0.5693 3.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4291 -162.3692 -161.9646 1.0083 -1.1553 9.0519

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