GENERAL INFO

Title: 000283229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H21NO3
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: -1320.14700922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0278 -0.0014 -4.9260 4.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9528 -141.1309 -191.3951 -0.0859 0.0433 0.0482

JOB |

Energies

Energy Value Units
SCF Done: -1320.14696307 Eh
Zero-point correction 0.400547 Eh
Thermal correction to Energy 0.428008 Eh
Thermal correction to Enthalpy 0.428953 Eh
Thermal correction to Gibbs Free Energy 0.335591 Eh
Sum of electronic and zero-point Energies -1319.746416 Eh
Sum of electronic and thermal Energies -1319.718955 Eh
Sum of electronic and thermal Enthalpies -1319.718010 Eh
Sum of electronic and thermal Free Energies -1319.811372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0265 0.0094 -4.9257 4.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9269 -141.1595 -191.1333 -0.0396 -0.0341 -0.0406

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