GENERAL INFO

Title: 000036759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23608
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: -632.509673146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9960 2.6544 -0.1292 3.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1281 -79.8672 -83.7414 -4.8902 -1.3297 -1.2008

JOB |

Energies

Energy Value Units
SCF Done: -632.509662307 Eh
Zero-point correction 0.240704 Eh
Thermal correction to Energy 0.254409 Eh
Thermal correction to Enthalpy 0.255353 Eh
Thermal correction to Gibbs Free Energy 0.199728 Eh
Sum of electronic and zero-point Energies -632.268958 Eh
Sum of electronic and thermal Energies -632.255253 Eh
Sum of electronic and thermal Enthalpies -632.254309 Eh
Sum of electronic and thermal Free Energies -632.309935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9078 -2.6336 0.6879 3.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3077 -81.3432 -83.0486 5.0967 -0.6336 -1.9172

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