GENERAL INFO

Title: 000144301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 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: -771.065221110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8638 -0.6966 -1.4132 1.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0200 -98.9164 -109.7950 -4.9956 -0.3987 -7.0008

JOB |

Energies

Energy Value Units
SCF Done: -771.065225915 Eh
Zero-point correction 0.317796 Eh
Thermal correction to Energy 0.335149 Eh
Thermal correction to Enthalpy 0.336093 Eh
Thermal correction to Gibbs Free Energy 0.273469 Eh
Sum of electronic and zero-point Energies -770.747429 Eh
Sum of electronic and thermal Energies -770.730077 Eh
Sum of electronic and thermal Enthalpies -770.729133 Eh
Sum of electronic and thermal Free Energies -770.791757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9159 -0.6373 1.4085 1.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6888 -98.9218 -110.1309 4.6567 0.0928 6.8682

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