GENERAL INFO

Title: 000233467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O2
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: -692.636298257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1533 -0.9068 1.1866 1.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4006 -86.9024 -100.5791 0.3927 2.6873 6.4382

JOB |

Energies

Energy Value Units
SCF Done: -692.636246058 Eh
Zero-point correction 0.266983 Eh
Thermal correction to Energy 0.280293 Eh
Thermal correction to Enthalpy 0.281238 Eh
Thermal correction to Gibbs Free Energy 0.225892 Eh
Sum of electronic and zero-point Energies -692.369263 Eh
Sum of electronic and thermal Energies -692.355953 Eh
Sum of electronic and thermal Enthalpies -692.355009 Eh
Sum of electronic and thermal Free Energies -692.410354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1144 -0.8311 1.2451 1.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5638 -86.1748 -101.2350 0.5309 2.8940 5.5458

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