GENERAL INFO

Title: 000297031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO2
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: -901.302678411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4388 -2.1430 -2.6771 4.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3413 -125.8155 -123.5850 10.7512 6.0272 -2.6112

JOB |

Energies

Energy Value Units
SCF Done: -901.302688728 Eh
Zero-point correction 0.329762 Eh
Thermal correction to Energy 0.346774 Eh
Thermal correction to Enthalpy 0.347718 Eh
Thermal correction to Gibbs Free Energy 0.283799 Eh
Sum of electronic and zero-point Energies -900.972927 Eh
Sum of electronic and thermal Energies -900.955915 Eh
Sum of electronic and thermal Enthalpies -900.954971 Eh
Sum of electronic and thermal Free Energies -901.018890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5837 3.2693 0.2385 4.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1611 -127.5098 -123.1825 -9.6008 3.4327 2.5720

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