GENERAL INFO

Title: 000288853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2
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: -708.633799855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3016 3.1542 -1.4657 3.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7435 -99.3419 -91.4707 -13.3113 -6.7778 3.4972

JOB |

Energies

Energy Value Units
SCF Done: -708.633793655 Eh
Zero-point correction 0.254503 Eh
Thermal correction to Energy 0.267851 Eh
Thermal correction to Enthalpy 0.268795 Eh
Thermal correction to Gibbs Free Energy 0.213836 Eh
Sum of electronic and zero-point Energies -708.379291 Eh
Sum of electronic and thermal Energies -708.365943 Eh
Sum of electronic and thermal Enthalpies -708.364999 Eh
Sum of electronic and thermal Free Energies -708.419958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5224 -3.0039 -1.7011 3.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6928 -96.7234 -92.1271 -13.7781 5.3074 -4.3181

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