GENERAL INFO

Title: 000124505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: -632.551593144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4734 -3.5556 -0.5914 3.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7474 -72.8259 -84.7405 -6.1395 1.8966 0.4152

JOB |

Energies

Energy Value Units
SCF Done: -632.551598199 Eh
Zero-point correction 0.240729 Eh
Thermal correction to Energy 0.254147 Eh
Thermal correction to Enthalpy 0.255091 Eh
Thermal correction to Gibbs Free Energy 0.202339 Eh
Sum of electronic and zero-point Energies -632.310870 Eh
Sum of electronic and thermal Energies -632.297451 Eh
Sum of electronic and thermal Enthalpies -632.296507 Eh
Sum of electronic and thermal Free Energies -632.349259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 -3.5554 -0.5888 3.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7592 -73.0370 -84.7584 -6.3604 1.9148 0.5209

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