GENERAL INFO

Title: 000283903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O3
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: -847.438329586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7843 1.6614 0.6648 1.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7581 -133.1619 -106.7211 -3.7804 0.7739 -10.0995

JOB |

Energies

Energy Value Units
SCF Done: -847.438370875 Eh
Zero-point correction 0.346866 Eh
Thermal correction to Energy 0.364327 Eh
Thermal correction to Enthalpy 0.365271 Eh
Thermal correction to Gibbs Free Energy 0.301820 Eh
Sum of electronic and zero-point Energies -847.091505 Eh
Sum of electronic and thermal Energies -847.074044 Eh
Sum of electronic and thermal Enthalpies -847.073100 Eh
Sum of electronic and thermal Free Energies -847.136551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8563 -1.5487 0.8277 1.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3802 -131.7239 -108.7138 -2.5874 -1.1250 12.1497

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