GENERAL INFO

Title: 000031906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -557.397640745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0201 0.0677 -2.8147 3.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6634 -70.3547 -85.3335 2.5801 -2.3792 -4.2936

JOB |

Energies

Energy Value Units
SCF Done: -557.397677358 Eh
Zero-point correction 0.239632 Eh
Thermal correction to Energy 0.251050 Eh
Thermal correction to Enthalpy 0.251995 Eh
Thermal correction to Gibbs Free Energy 0.203090 Eh
Sum of electronic and zero-point Energies -557.158045 Eh
Sum of electronic and thermal Energies -557.146627 Eh
Sum of electronic and thermal Enthalpies -557.145683 Eh
Sum of electronic and thermal Free Energies -557.194587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9156 0.1102 -2.8859 3.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1002 -70.8372 -84.6066 2.0852 3.1154 4.6133

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