GENERAL INFO

Title: 000200945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -769.927825181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0001 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2234 -95.8071 -113.8722 -22.6511 0.4755 0.3672

JOB |

Energies

Energy Value Units
SCF Done: -769.927792408 Eh
Zero-point correction 0.295749 Eh
Thermal correction to Energy 0.313070 Eh
Thermal correction to Enthalpy 0.314014 Eh
Thermal correction to Gibbs Free Energy 0.249537 Eh
Sum of electronic and zero-point Energies -769.632043 Eh
Sum of electronic and thermal Energies -769.614722 Eh
Sum of electronic and thermal Enthalpies -769.613778 Eh
Sum of electronic and thermal Free Energies -769.678256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0001 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0822 -96.5808 -113.2405 -22.4308 3.2584 -3.3728

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