GENERAL INFO

Title: 000097967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 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: -595.420136374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1074 -3.6793 0.9666 4.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2020 -96.0810 -77.7243 -21.2962 1.3249 -0.1606

JOB |

Energies

Energy Value Units
SCF Done: -595.420069133 Eh
Zero-point correction 0.239985 Eh
Thermal correction to Energy 0.254451 Eh
Thermal correction to Enthalpy 0.255395 Eh
Thermal correction to Gibbs Free Energy 0.195913 Eh
Sum of electronic and zero-point Energies -595.180084 Eh
Sum of electronic and thermal Energies -595.165619 Eh
Sum of electronic and thermal Enthalpies -595.164674 Eh
Sum of electronic and thermal Free Energies -595.224156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5606 -3.7413 1.5740 4.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2196 -101.3465 -78.5405 -18.9957 4.2379 4.1611

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