GENERAL INFO

Title: 000230515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21NO4
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: -1319.18246660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1847 2.6553 3.8172 4.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7834 -158.8052 -161.6560 -5.6584 -7.2413 -9.9943

JOB |

Energies

Energy Value Units
SCF Done: -1319.18242089 Eh
Zero-point correction 0.395517 Eh
Thermal correction to Energy 0.422042 Eh
Thermal correction to Enthalpy 0.422987 Eh
Thermal correction to Gibbs Free Energy 0.333717 Eh
Sum of electronic and zero-point Energies -1318.786903 Eh
Sum of electronic and thermal Energies -1318.760378 Eh
Sum of electronic and thermal Enthalpies -1318.759434 Eh
Sum of electronic and thermal Free Energies -1318.848704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4530 -1.4791 3.8498 4.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2923 -152.3510 -161.8052 -2.5207 10.8186 3.3052

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