GENERAL INFO

Title: 000179177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1300.51712739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6883 -1.4094 4.0334 5.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7278 -155.6126 -188.5819 7.7591 12.1257 -6.9982

JOB |

Energies

Energy Value Units
SCF Done: -1300.51709652 Eh
Zero-point correction 0.427690 Eh
Thermal correction to Energy 0.455053 Eh
Thermal correction to Enthalpy 0.455998 Eh
Thermal correction to Gibbs Free Energy 0.365163 Eh
Sum of electronic and zero-point Energies -1300.089406 Eh
Sum of electronic and thermal Energies -1300.062043 Eh
Sum of electronic and thermal Enthalpies -1300.061099 Eh
Sum of electronic and thermal Free Energies -1300.151933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6711 3.9452 1.6800 5.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9892 -176.4780 -175.8704 -2.3897 -14.7074 -16.9866

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