GENERAL INFO

Title: 000287288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H23NO4
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: -1510.65131580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7675 2.8910 1.4153 3.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0596 -182.4324 -203.2225 11.6029 -1.0738 4.3781

JOB |

Energies

Energy Value Units
SCF Done: -1510.65126008 Eh
Zero-point correction 0.447351 Eh
Thermal correction to Energy 0.476686 Eh
Thermal correction to Enthalpy 0.477630 Eh
Thermal correction to Gibbs Free Energy 0.380757 Eh
Sum of electronic and zero-point Energies -1510.203909 Eh
Sum of electronic and thermal Energies -1510.174574 Eh
Sum of electronic and thermal Enthalpies -1510.173630 Eh
Sum of electronic and thermal Free Energies -1510.270503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3674 -2.3230 1.9205 3.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1131 -188.3048 -200.9142 5.5584 -2.2996 -7.6135

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