GENERAL INFO

Title: 000026875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -478.836653844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3857 1.0056 -0.0411 1.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3890 -56.6123 -70.2363 4.5865 -0.3713 1.3215

JOB |

Energies

Energy Value Units
SCF Done: -478.836645078 Eh
Zero-point correction 0.180585 Eh
Thermal correction to Energy 0.189888 Eh
Thermal correction to Enthalpy 0.190832 Eh
Thermal correction to Gibbs Free Energy 0.146515 Eh
Sum of electronic and zero-point Energies -478.656060 Eh
Sum of electronic and thermal Energies -478.646757 Eh
Sum of electronic and thermal Enthalpies -478.645813 Eh
Sum of electronic and thermal Free Energies -478.690130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3670 -1.0119 -0.0544 1.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1211 -56.7520 -70.2674 4.4990 0.4657 -1.0893

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