GENERAL INFO

Title: 000044292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 22 N 2
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: -1150.02807099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9024 1.4036 0.1429 8.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2700 -152.6684 -171.6039 -4.4100 -4.4759 -8.2641

JOB |

Energies

Energy Value Units
SCF Done: -1150.02810376 Eh
Zero-point correction 0.408832 Eh
Thermal correction to Energy 0.432694 Eh
Thermal correction to Enthalpy 0.433639 Eh
Thermal correction to Gibbs Free Energy 0.354092 Eh
Sum of electronic and zero-point Energies -1149.619271 Eh
Sum of electronic and thermal Energies -1149.595409 Eh
Sum of electronic and thermal Enthalpies -1149.594465 Eh
Sum of electronic and thermal Free Energies -1149.674012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9718 -0.9103 -0.1845 8.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8749 -150.4745 -174.3300 1.0759 3.0979 -4.2506

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