GENERAL INFO

Title: 000104659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87057
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: -424.804040418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3178 0.6225 0.2903 2.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3974 -56.0522 -59.6307 0.1367 0.7300 -2.1139

JOB |

Energies

Energy Value Units
SCF Done: -424.804028162 Eh
Zero-point correction 0.185573 Eh
Thermal correction to Energy 0.195822 Eh
Thermal correction to Enthalpy 0.196766 Eh
Thermal correction to Gibbs Free Energy 0.148261 Eh
Sum of electronic and zero-point Energies -424.618455 Eh
Sum of electronic and thermal Energies -424.608206 Eh
Sum of electronic and thermal Enthalpies -424.607262 Eh
Sum of electronic and thermal Free Energies -424.655767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3429 -0.4341 0.4066 2.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3147 -55.4922 -60.2963 -0.5303 -0.8962 1.3217

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