GENERAL INFO

Title: 000067445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 15 N 1
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: -1091.23445723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5834 -1.6991 0.0000 1.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3883 -138.4283 -170.8721 -0.9627 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1091.23445357 Eh
Zero-point correction 0.330455 Eh
Thermal correction to Energy 0.348736 Eh
Thermal correction to Enthalpy 0.349680 Eh
Thermal correction to Gibbs Free Energy 0.284742 Eh
Sum of electronic and zero-point Energies -1090.903998 Eh
Sum of electronic and thermal Energies -1090.885717 Eh
Sum of electronic and thermal Enthalpies -1090.884773 Eh
Sum of electronic and thermal Free Energies -1090.949711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5859 1.6982 0.0000 1.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4109 -138.4497 -170.8720 -0.9027 -0.0005 -0.0003

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