GENERAL INFO

Title: 000170079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1185.33924708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3292 2.5460 1.6395 3.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7297 -131.7753 -130.6579 14.6613 9.7783 16.9289

JOB |

Energies

Energy Value Units
SCF Done: -1185.33928871 Eh
Zero-point correction 0.390878 Eh
Thermal correction to Energy 0.414539 Eh
Thermal correction to Enthalpy 0.415483 Eh
Thermal correction to Gibbs Free Energy 0.335639 Eh
Sum of electronic and zero-point Energies -1184.948410 Eh
Sum of electronic and thermal Energies -1184.924750 Eh
Sum of electronic and thermal Enthalpies -1184.923805 Eh
Sum of electronic and thermal Free Energies -1185.003650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8292 3.4219 0.0457 3.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2910 -124.6021 -142.9593 4.2831 10.9036 9.9061

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