GENERAL INFO

Title: 000239100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O
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: -769.705320949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7517 3.2883 1.7788 5.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0240 -116.9364 -104.9647 19.7599 10.3535 3.3322

JOB |

Energies

Energy Value Units
SCF Done: -769.705297385 Eh
Zero-point correction 0.284138 Eh
Thermal correction to Energy 0.299757 Eh
Thermal correction to Enthalpy 0.300702 Eh
Thermal correction to Gibbs Free Energy 0.239814 Eh
Sum of electronic and zero-point Energies -769.421159 Eh
Sum of electronic and thermal Energies -769.405540 Eh
Sum of electronic and thermal Enthalpies -769.404596 Eh
Sum of electronic and thermal Free Energies -769.465483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7371 -3.5946 1.0805 5.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0024 -107.6111 -114.4857 -20.7548 6.4466 6.9348

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