GENERAL INFO

Title: 000170621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 25 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: -1436.75511560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9440 -0.7086 5.8294 7.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3376 -175.4140 -208.3266 0.7560 25.8512 -1.0949

JOB |

Energies

Energy Value Units
SCF Done: -1436.75524243 Eh
Zero-point correction 0.464356 Eh
Thermal correction to Energy 0.494031 Eh
Thermal correction to Enthalpy 0.494976 Eh
Thermal correction to Gibbs Free Energy 0.400476 Eh
Sum of electronic and zero-point Energies -1436.290886 Eh
Sum of electronic and thermal Energies -1436.261211 Eh
Sum of electronic and thermal Enthalpies -1436.260267 Eh
Sum of electronic and thermal Free Energies -1436.354766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8064 0.0371 5.9622 7.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2536 -176.1332 -207.1745 5.0109 24.8353 -5.2538

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