GENERAL INFO

Title: 000016236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10901
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: -632.566377406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3144 -0.0460 -0.2558 1.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3513 -98.2205 -79.9188 2.2696 1.5582 -2.4775

JOB |

Energies

Energy Value Units
SCF Done: -632.566505964 Eh
Zero-point correction 0.241615 Eh
Thermal correction to Energy 0.255185 Eh
Thermal correction to Enthalpy 0.256130 Eh
Thermal correction to Gibbs Free Energy 0.199835 Eh
Sum of electronic and zero-point Energies -632.324891 Eh
Sum of electronic and thermal Energies -632.311320 Eh
Sum of electronic and thermal Enthalpies -632.310376 Eh
Sum of electronic and thermal Free Energies -632.366671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3111 -0.0539 0.2737 1.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9832 -97.6037 -80.6816 -1.4224 1.6199 4.3761

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