GENERAL INFO

Title: 000046697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30916
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: -632.517120056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6636 2.2122 -1.9435 3.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3963 -72.9862 -87.7310 3.3754 -2.6315 2.1871

JOB |

Energies

Energy Value Units
SCF Done: -632.517094220 Eh
Zero-point correction 0.240374 Eh
Thermal correction to Energy 0.254123 Eh
Thermal correction to Enthalpy 0.255067 Eh
Thermal correction to Gibbs Free Energy 0.200640 Eh
Sum of electronic and zero-point Energies -632.276721 Eh
Sum of electronic and thermal Energies -632.262971 Eh
Sum of electronic and thermal Enthalpies -632.262027 Eh
Sum of electronic and thermal Free Energies -632.316454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6221 2.3740 1.7823 3.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3764 -73.3152 -87.7311 -3.4825 -2.2168 -3.7971

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