GENERAL INFO

Title: 000101759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.386944860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2195 0.5462 1.0619 3.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7314 -74.8152 -76.4293 5.5088 3.0571 -0.3099

JOB |

Energies

Energy Value Units
SCF Done: -540.386951247 Eh
Zero-point correction 0.237118 Eh
Thermal correction to Energy 0.251565 Eh
Thermal correction to Enthalpy 0.252509 Eh
Thermal correction to Gibbs Free Energy 0.193262 Eh
Sum of electronic and zero-point Energies -540.149833 Eh
Sum of electronic and thermal Energies -540.135386 Eh
Sum of electronic and thermal Enthalpies -540.134442 Eh
Sum of electronic and thermal Free Energies -540.193689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2220 -1.1824 0.1161 3.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7535 -76.2355 -74.9639 5.7111 3.0780 0.6010

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