GENERAL INFO

Title: 000150427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14
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: -579.217791769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3308 0.3716 -0.0793 0.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1463 -77.9163 -93.9381 1.4325 0.4983 2.0498

JOB |

Energies

Energy Value Units
SCF Done: -579.217807691 Eh
Zero-point correction 0.239298 Eh
Thermal correction to Energy 0.251937 Eh
Thermal correction to Enthalpy 0.252881 Eh
Thermal correction to Gibbs Free Energy 0.199812 Eh
Sum of electronic and zero-point Energies -578.978509 Eh
Sum of electronic and thermal Energies -578.965871 Eh
Sum of electronic and thermal Enthalpies -578.964927 Eh
Sum of electronic and thermal Free Energies -579.017996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3132 0.3874 0.0759 0.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0411 -78.1085 -93.8993 -1.4538 0.6128 -2.1878

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