GENERAL INFO

Title: 000278704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H19NO3
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: -1319.03970450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5242 4.7756 0.7400 5.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0131 -177.9276 -160.1534 -2.1308 -3.3608 0.7241

JOB |

Energies

Energy Value Units
SCF Done: -1319.03964072 Eh
Zero-point correction 0.383284 Eh
Thermal correction to Energy 0.408077 Eh
Thermal correction to Enthalpy 0.409022 Eh
Thermal correction to Gibbs Free Energy 0.326785 Eh
Sum of electronic and zero-point Energies -1318.656357 Eh
Sum of electronic and thermal Energies -1318.631563 Eh
Sum of electronic and thermal Enthalpies -1318.630619 Eh
Sum of electronic and thermal Free Energies -1318.712856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5116 4.8106 0.5047 5.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7257 -176.6727 -161.7509 3.1115 -2.7990 -4.5666

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