GENERAL INFO

Title: 000032410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -710.990587615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3396 -1.7950 0.0010 10.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1324 -83.1703 -99.6724 -7.9123 0.0154 -0.0387

JOB |

Energies

Energy Value Units
SCF Done: -710.990598375 Eh
Zero-point correction 0.280389 Eh
Thermal correction to Energy 0.294810 Eh
Thermal correction to Enthalpy 0.295755 Eh
Thermal correction to Gibbs Free Energy 0.238693 Eh
Sum of electronic and zero-point Energies -710.710210 Eh
Sum of electronic and thermal Energies -710.695788 Eh
Sum of electronic and thermal Enthalpies -710.694844 Eh
Sum of electronic and thermal Free Energies -710.751905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7446 -1.5402 0.0031 9.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5556 -83.4113 -99.6727 6.8094 -0.0060 0.0057

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