GENERAL INFO

Title: 000290062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.805412534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2755 1.1862 -1.8800 2.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1418 -96.1602 -91.6519 4.9243 5.1498 1.8042

JOB |

Energies

Energy Value Units
SCF Done: -693.805460599 Eh
Zero-point correction 0.288842 Eh
Thermal correction to Energy 0.302602 Eh
Thermal correction to Enthalpy 0.303547 Eh
Thermal correction to Gibbs Free Energy 0.248641 Eh
Sum of electronic and zero-point Energies -693.516619 Eh
Sum of electronic and thermal Energies -693.502858 Eh
Sum of electronic and thermal Enthalpies -693.501914 Eh
Sum of electronic and thermal Free Energies -693.556820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0542 -1.1558 -2.0296 2.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3462 -96.5679 -91.3351 4.7977 -4.7532 -2.0120

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