GENERAL INFO

Title: 000066353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 1
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: -424.797856564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8772 0.8270 -0.3225 1.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1624 -58.7570 -63.9911 1.9549 -2.1550 -0.9270

JOB |

Energies

Energy Value Units
SCF Done: -424.797858278 Eh
Zero-point correction 0.185519 Eh
Thermal correction to Energy 0.195618 Eh
Thermal correction to Enthalpy 0.196562 Eh
Thermal correction to Gibbs Free Energy 0.149671 Eh
Sum of electronic and zero-point Energies -424.612339 Eh
Sum of electronic and thermal Energies -424.602240 Eh
Sum of electronic and thermal Enthalpies -424.601296 Eh
Sum of electronic and thermal Free Energies -424.648188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8806 0.8284 0.3092 1.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1623 -58.6905 -64.0225 -1.9556 -2.1719 0.8052

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