GENERAL INFO

Title: 000275831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H21NO2
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: -1359.14117432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2451 3.5242 -1.8603 6.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3224 -188.4543 -169.6377 -12.3690 7.4163 3.0518

JOB |

Energies

Energy Value Units
SCF Done: -1359.14114962 Eh
Zero-point correction 0.423461 Eh
Thermal correction to Energy 0.446585 Eh
Thermal correction to Enthalpy 0.447530 Eh
Thermal correction to Gibbs Free Energy 0.371162 Eh
Sum of electronic and zero-point Energies -1358.717688 Eh
Sum of electronic and thermal Energies -1358.694564 Eh
Sum of electronic and thermal Enthalpies -1358.693620 Eh
Sum of electronic and thermal Free Energies -1358.769988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4656 3.1910 1.8259 6.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3036 -186.9492 -169.5209 10.2057 7.1723 -2.4480

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