GENERAL INFO

Title: 000038512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1262.34697528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4715 5.1850 -0.5491 5.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7447 -178.3241 -166.7779 -6.6588 2.8047 2.0309

JOB |

Energies

Energy Value Units
SCF Done: -1262.34692680 Eh
Zero-point correction 0.422012 Eh
Thermal correction to Energy 0.449207 Eh
Thermal correction to Enthalpy 0.450151 Eh
Thermal correction to Gibbs Free Energy 0.360808 Eh
Sum of electronic and zero-point Energies -1261.924914 Eh
Sum of electronic and thermal Energies -1261.897720 Eh
Sum of electronic and thermal Enthalpies -1261.896776 Eh
Sum of electronic and thermal Free Energies -1261.986119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6686 5.1459 -0.2944 5.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7231 -175.9583 -166.4148 9.3453 1.2998 -0.5719

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