GENERAL INFO

Title: 000147273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -693.752585055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1376 0.4600 0.5270 1.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4749 -88.0743 -96.5375 -0.7358 -2.7925 1.4041

JOB |

Energies

Energy Value Units
SCF Done: -693.752539664 Eh
Zero-point correction 0.286548 Eh
Thermal correction to Energy 0.301065 Eh
Thermal correction to Enthalpy 0.302010 Eh
Thermal correction to Gibbs Free Energy 0.242396 Eh
Sum of electronic and zero-point Energies -693.465992 Eh
Sum of electronic and thermal Energies -693.451474 Eh
Sum of electronic and thermal Enthalpies -693.450530 Eh
Sum of electronic and thermal Free Energies -693.510144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1494 -0.4128 0.5392 1.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2780 -87.9542 -96.8395 0.1079 2.8879 -0.9872

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